4-hydroxy-4-(4-pentylphenyl)cyclohexane-1-carboxylic acid

C18H26O3 — CID 23181686

IUPAC4-hydroxy-4-(4-pentylphenyl)cyclohexane-1-carboxylic acid
SMILESCCCCCc1ccc(C2(O)CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C18H26O3/c1-2-3-4-5-14-6-8-16(9-7-14)18(21)12-10-15(11-13-18)17(19)20/h6-9,15,21H,2-5,10-13H2,1H3,(H,19,20)
InChIKeySGLNFPJRCZUCSQ-UHFFFAOYSA-N
MW290.40 g/mol
LogP3.88
Rot. Bonds6

About 4-hydroxy-4-(4-pentylphenyl)cyclohexane-1-carboxylic acid

4-hydroxy-4-(4-pentylphenyl)cyclohexane-1-carboxylic acid (PubChem CID 23181686) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is 4-hydroxy-4-(4-pentylphenyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-4-(4-pentylphenyl)cyclohexane-1-carboxylic acid
PubChem CID23181686
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Name4-hydroxy-4-(4-pentylphenyl)cyclohexane-1-carboxylic acid
SMILESCCCCCc1ccc(C2(O)CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C18H26O3/c1-2-3-4-5-14-6-8-16(9-7-14)18(21)12-10-15(11-13-18)17(19)20/h6-9,15,21H,2-5,10-13H2,1H3,(H,19,20)
InChIKeySGLNFPJRCZUCSQ-UHFFFAOYSA-N
XLogP3.88
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[4-hydroxy-4-(4-pentylphenyl)cyclohexyl] hydrogen carbonate
CID 67930268
pentyl 4-hydroxy-4-(4-octylphenyl)cyclohexane-1-carboxylate
CID 19986833
octyl 4-hydroxy-4-(4-octylphenyl)cyclohexane-1-carboxylate
CID 19986842
propyl 4-(4-hexylphenyl)-4-hydroxycyclohexane-1-carboxylate
CID 19986794
heptyl 4-hydroxy-4-(4-octylphenyl)cyclohexane-1-carboxylate
CID 19986859
butyl 4-(4-butylphenyl)-4-hydroxycyclohexane-1-carboxylate
CID 19986675
methyl 4-hydroxy-4-(4-propylphenyl)cyclohexane-1-carboxylate
CID 19986751
4-hydroxy-4-phenylcyclohexane-1-carboxylic acid
CID 58909501
3-(4-hexylphenyl)-8-thiabicyclo[3.2.1]octan-3-ol
CID 171957207
4-[4-butyl-4-(4-propylphenyl)cyclohexyl]cyclohexane-1-carboxylic acid
CID 18659085
4-propan-2-yl-1-(4-propylphenyl)cyclohexan-1-ol
CID 63406977
4-(4-chlorophenyl)-1-(4-heptylphenyl)piperidin-4-ol
CID 59545535

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-(4-pentylphenyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-hydroxy-4-(4-pentylphenyl)cyclohexane-1-carboxylic acid (CID 23181686) is 4-hydroxy-4-(4-pentylphenyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-hydroxy-4-(4-pentylphenyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-hydroxy-4-(4-pentylphenyl)cyclohexane-1-carboxylic acid is CCCCCc1ccc(C2(O)CCC(C(=O)O)CC2)cc1.
What is the InChIKey of 4-hydroxy-4-(4-pentylphenyl)cyclohexane-1-carboxylic acid?
The InChIKey is SGLNFPJRCZUCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O3/c1-2-3-4-5-14-6-8-16(9-7-14)18(21)12-10-15(11-13-18)17(19)20/h6-9,15,21H,2-5,10-13H2,1H3,(H,19,20).
What are the key properties of 4-hydroxy-4-(4-pentylphenyl)cyclohexane-1-carboxylic acid?
4-hydroxy-4-(4-pentylphenyl)cyclohexane-1-carboxylic acid has a molecular weight of 290.40 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-(4-pentylphenyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 23181686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).