Mono-n-octyl phthalate
PubChem CID: 79362
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| Compound Synonyms | Octyl hydrogen phthalate, Monooctyl phthalate, Mono-n-octyl phthalate, 5393-19-1, Hydrogen octyl phthalate, Phthalic acid, monooctyl ester, Phthalic acid, octyl ester, 2-octoxycarbonylbenzoic acid, NSC 4639, 1,2-Benzenedicarboxylic acid, monooctyl ester, EINECS 226-398-8, 9KSH93UAM4, BRN 2280185, 2-(Octyloxycarbonyl)benzoic acid, AI3-06031, NSC-4639, UNII-9KSH93UAM4, DTXSID4052714, CHEBI:132583, 3-09-00-04112 (Beilstein Handbook Reference), 1,2-BENZENEDICARBOXYLIC ACID, 1-OCTYL ESTER, Phthalic acid, mono-n-octyl ester, 1, monooctyl ester, Monooctyl phthalate (MOP), SCHEMBL149076, DTXCID9031307, NSC4639, PhthalsA currencyure-monooctylester, FM26066, NS00032880, G78210, Q27225611, 1,2-Benzenedicarboxylic acid 1-octyl ester, Phthalic acid monooctyl ester, Hydrogen octyl phthalate, 226-398-8 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Shikimic acids and derivatives, Simple phenolic acids |
| Deep Smiles | CCCCCCCCOC=O)cccccc6C=O)O |
| 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 | 301.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-octoxycarbonylbenzoic acid |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 5.3 |
| Superclass | Benzenoids |
| Subclass | Benzoic acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H22O4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | PKIYFBICNICNGJ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | 1,2-Benzenedicarboxylic acid, monooctyl ester, 2-(Octyloxycarbonyl)benzoic acid, Hydrogen octyl phthalate, mono-N-Octyl phthalate, Octyl hydrogen phthalate, Phthalic acid, monooctyl ester, Phthalic acid, octyl ester, 1,2-Benzenedicarboxylate, monooctyl ester, 2-(Octyloxycarbonyl)benzoate, Hydrogen octyl phthalic acid, mono-N-Octyl phthalic acid, Octyl hydrogen phthalic acid, Phthalate, monooctyl ester, Phthalate, octyl ester, Monooctyl phthalic acid, MNOP, monooctylphthalate |
| Esol Class | Soluble |
| Functional Groups | cC(=O)O, cC(=O)OC |
| Compound Name | Mono-n-octyl phthalate |
| Kingdom | Organic compounds |
| 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 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C16H22O4/c1-2-3-4-5-6-9-12-20-16(19)14-11-8-7-10-13(14)15(17)18/h7-8,10-11H,2-6,9,12H2,1H3,(H,17,18) |
| Smiles | CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Benzoic acid esters |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Reference:ISBN:9788172362089