Butyl cyclohexyl phthalate
PubChem CID: 6779
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| Compound Synonyms | BUTYL CYCLOHEXYL PHTHALATE, 84-64-0, Cyclohexyl butyl phthalate, 1,2-Benzenedicarboxylic acid, butyl cyclohexyl ester, Phthalic acid, butyl cyclohexyl ester, CCRIS 6189, HSDB 4488, 1-O-butyl 2-O-cyclohexyl benzene-1,2-dicarboxylate, EINECS 201-548-5, NSC 69994, Elastex 50B, UNII-BI70L704B7, BI70L704B7, NSC-69994, DTXSID5024689, Phthalic acid, butylcyclohexyl ester, 1,2-Benzenedicarboxylic acid, 1-butyl 2-cyclohexyl ester, BUTYL CYCLOHEXYL PHTHALATE [HSDB], 1,2-Benzenedicarboxylic acid, butyl cyclohexyl ester (9CI), Phthalic acid, butyl cyclohexyl ester (6CI,7CI,8CI), Butyl cyclohexyl phthalate, Cyclohexyl butyl phthalate, Elastex 50B, NSC 69994, MFCD00152312, butylcyclohexyl phthalate, 1, butyl cyclohexyl ester, Butyl cyclohexyl phthalic acid, SCHEMBL271491, DTXCID604689, 1-Butyl 2-cyclohexyl phthalate, 1-Butyl 2-cyclohexyl phthalate #, NSC69994, AKOS028108440, DS-3298, s10761, DB-318966, CS-0152099, NS00038592, Phthalic acid, butyl cyclohexyl ester (8CI), 1-butyl 2-cyclohexyl benzene-1,2-dicarboxylate, 1,2-Benzenedicarboxylic acid butyl cyclohexyl ester, 1,2Benzenedicarboxylic acid, butyl cyclohexyl ester, Q27274675, 1,2-Benzenedicarboxylic acid 1-butyl 2-cyclohexyl ester, 201-548-5 |
|---|---|
| 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 | CC(CC1CCCCC1)C1CCCCC1 |
| Deep Smiles | CCCCOC=O)cccccc6C=O)OCCCCCC6 |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | OC(OC1CCCCC1)C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 360.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-O-butyl 2-O-cyclohexyl benzene-1,2-dicarboxylate |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 5.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C18H24O4 |
| Scaffold Graph Node Bond Level | O=C(OC1CCCCC1)c1ccccc1 |
| Inchi Key | BHKLONWXRPJNAE-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | butyl cyclohexyl phthalate |
| Esol Class | Moderately soluble |
| Functional Groups | cC(=O)OC |
| Compound Name | Butyl cyclohexyl phthalate |
| Exact Mass | 304.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 304.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 304.4 |
| 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 |
| Inchi | InChI=1S/C18H24O4/c1-2-3-13-21-17(19)15-11-7-8-12-16(15)18(20)22-14-9-5-4-6-10-14/h7-8,11-12,14H,2-6,9-10,13H2,1H3 |
| Smiles | CCCCOC(=O)C1=CC=CC=C1C(=O)OC2CCCCC2 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Antidesma Bunius (Plant) Rel Props:Reference:https://doi.org/10.1007/s10600-017-2231-9