Butyl isobutyl phthalate
PubChem CID: 28813
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| Compound Synonyms | BUTYL ISOBUTYL PHTHALATE, 17851-53-5, 1-O-butyl 2-O-(2-methylpropyl) benzene-1,2-dicarboxylate, Phthalic acid, butyl isobutyl ester, 1,2-Benzenedicarboxylic acid, butyl 2-methylpropyl ester, ZFJ3BJ8E4K, 1,2-Benzenedicarboxylic acid, 1-butyl 2-(2-methylpropyl) ester, EINECS 241-802-2, MFCD11114531, 1-Butyl 2-isobutyl phthalate, 2-Methylpropyl butyl phthalate, DTXSID80170497, N-BUTYL ISOBUTYL PHTHALATE, ISO-BUTYL N-BUTYL PHTHALATE, 1-BUTYL-2-ISOBUTYL PHTHALATE, BUTYL 2-METHYLPROPYL PHTHALATE, ButylIsobutylPhthalate, butyl-isobutyl-phthalate, Butyl isobutyl phthalate?, UNII-ZFJ3BJ8E4K, CHEMBL4071043, DTXCID2092988, SCHEMBL11996440, HY-N7377, Phthalic acid, isobutyl butyl ester, AKOS024262452, s10584, BS-16122, DA-34995, SY032063, CS-0114070, NS00021764, S0553, 1-BUTYL 2-(2-METHYLPROPYL) PHTHALATE, 1,2-BENZENDICARBOXYLIC ACID BUTYL-2-METHYLPROPYL ESTHER, 241-802-2 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Shikimic acids and derivatives, Simple phenolic acids |
| Deep Smiles | CCCCOC=O)cccccc6C=O)OCCC)C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 312.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-O-butyl 2-O-(2-methylpropyl) benzene-1,2-dicarboxylate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 4.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H22O4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UVIVWIFUPKGWGF-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.5 |
| Logs | -4.384 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.178 |
| Synonyms | butyl isobutyl phthalate |
| Esol Class | Moderately soluble |
| Functional Groups | cC(=O)OC |
| Compound Name | Butyl isobutyl phthalate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 278.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 278.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 278.34 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.0791576 |
| Inchi | InChI=1S/C16H22O4/c1-4-5-10-19-15(17)13-8-6-7-9-14(13)16(18)20-11-12(2)3/h6-9,12H,4-5,10-11H2,1-3H3 |
| Smiles | CCCCOC(=O)C1=CC=CC=C1C(=O)OCC(C)C |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Arctium Lappa (Plant) Rel Props:Reference:https://doi.org/10.22034/ijps.2018.88539.1447 - 2. Outgoing r'ship
FOUND_INto/from Astilbe Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Foeniculum Vulgare (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Michelia Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Rhododendron Dauricum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all