2-(4-pentylcyclohexyl)benzoic acid;1-phenylethane-1,1-diol

C26H36O4 — CID 175156296

IUPAC2-(4-pentylcyclohexyl)benzoic acid;1-phenylethane-1,1-diol
SMILESCC(O)(O)c1ccccc1.CCCCCC1CCC(c2ccccc2C(=O)O)CC1
InChIInChI=1S/C18H26O2.C8H10O2/c1-2-3-4-7-14-10-12-15(13-11-14)16-8-5-6-9-17(16)18(19)20;1-8(9,10)7-5-3-2-4-6-7/h5-6,8-9,14-15H,2-4,7,10-13H2,1H3,(H,19,20);2-6,9-10H,1H3
InChIKeyOTIRYTIHARBBMW-UHFFFAOYSA-N
MW412.57 g/mol
LogP6.08
Rot. Bonds7

About 2-(4-pentylcyclohexyl)benzoic acid;1-phenylethane-1,1-diol

2-(4-pentylcyclohexyl)benzoic acid;1-phenylethane-1,1-diol (PubChem CID 175156296) has the molecular formula C26H36O4 and a molecular weight of 412.57 g/mol. Its IUPAC name is 2-(4-pentylcyclohexyl)benzoic acid;1-phenylethane-1,1-diol.

Molecular Properties

Compound Name2-(4-pentylcyclohexyl)benzoic acid;1-phenylethane-1,1-diol
PubChem CID175156296
Molecular FormulaC26H36O4
Molecular Weight412.57 g/mol
Exact Mass412.26
IUPAC Name2-(4-pentylcyclohexyl)benzoic acid;1-phenylethane-1,1-diol
SMILESCC(O)(O)c1ccccc1.CCCCCC1CCC(c2ccccc2C(=O)O)CC1
InChIInChI=1S/C18H26O2.C8H10O2/c1-2-3-4-7-14-10-12-15(13-11-14)16-8-5-6-9-17(16)18(19)20;1-8(9,10)7-5-3-2-4-6-7/h5-6,8-9,14-15H,2-4,7,10-13H2,1H3,(H,19,20);2-6,9-10H,1H3
InChIKeyOTIRYTIHARBBMW-UHFFFAOYSA-N
XLogP6.08
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.57
LogP ≤ 56.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(4-pentylcyclohexyl)-2-(4-propylcyclohexyl)benzene
CID 173398550
1-bromo-2-(4-pentylcyclohexyl)benzene
CID 68659349
4-octoxy-2-[4-(4-pentylcyclohexyl)cyclohexyl]benzoic acid
CID 67791494
1-chloro-2-[4-(4-tetradecylcyclohexyl)cyclohexyl]benzene
CID 139911130
4-(4-heptylcyclohexyl)benzoic acid
CID 12700035
2-(4-cyano-4-pentylcyclohexyl)benzoic acid
CID 70441856
2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]-3-(3,4,5-trifluorophenyl)benzoic acid
CID 18410732
2-(4-pentylcyclohexyl)-3-(4-propylphenyl)benzoic acid
CID 67854018
[4-(4-pentylcyclohexyl)phenyl] 2-chlorobenzoate
CID 3093777
4-(2-fluorophenyl)-1-(4-pentylcyclohexyl)cyclohexane-1-carboxylic acid
CID 67676280
decane;phthalic acid
CID 158763790
2-(4-aminocycloheptyl)benzoic acid
CID 115039628

Frequently Asked Questions

What is the IUPAC name of 2-(4-pentylcyclohexyl)benzoic acid;1-phenylethane-1,1-diol?
The IUPAC name of 2-(4-pentylcyclohexyl)benzoic acid;1-phenylethane-1,1-diol (CID 175156296) is 2-(4-pentylcyclohexyl)benzoic acid;1-phenylethane-1,1-diol.
What is the SMILES notation for 2-(4-pentylcyclohexyl)benzoic acid;1-phenylethane-1,1-diol?
The canonical SMILES for 2-(4-pentylcyclohexyl)benzoic acid;1-phenylethane-1,1-diol is CC(O)(O)c1ccccc1.CCCCCC1CCC(c2ccccc2C(=O)O)CC1.
What is the InChIKey of 2-(4-pentylcyclohexyl)benzoic acid;1-phenylethane-1,1-diol?
The InChIKey is OTIRYTIHARBBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O2.C8H10O2/c1-2-3-4-7-14-10-12-15(13-11-14)16-8-5-6-9-17(16)18(19)20;1-8(9,10)7-5-3-2-4-6-7/h5-6,8-9,14-15H,2-4,7,10-13H2,1H3,(H,19,20);2-6,9-10H,1H3.
What are the key properties of 2-(4-pentylcyclohexyl)benzoic acid;1-phenylethane-1,1-diol?
2-(4-pentylcyclohexyl)benzoic acid;1-phenylethane-1,1-diol has a molecular weight of 412.57 g/mol, XLogP of 6.08, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-pentylcyclohexyl)benzoic acid;1-phenylethane-1,1-diol is sourced from PubChem (CID 175156296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).