heptyl 4-hydroxy-4-(4-octylphenyl)cyclohexane-1-carboxylate

C28H46O3 — CID 19986859

IUPACheptyl 4-hydroxy-4-(4-octylphenyl)cyclohexane-1-carboxylate
SMILESCCCCCCCCc1ccc(C2(O)CCC(C(=O)OCCCCCCC)CC2)cc1
InChIInChI=1S/C28H46O3/c1-3-5-7-9-10-12-14-24-15-17-26(18-16-24)28(30)21-19-25(20-22-28)27(29)31-23-13-11-8-6-4-2/h15-18,25,30H,3-14,19-23H2,1-2H3
InChIKeyXIFHJAJNSGBHHE-UHFFFAOYSA-N
MW430.67 g/mol
LogP7.48
Rot. Bonds15

About heptyl 4-hydroxy-4-(4-octylphenyl)cyclohexane-1-carboxylate

heptyl 4-hydroxy-4-(4-octylphenyl)cyclohexane-1-carboxylate (PubChem CID 19986859) has the molecular formula C28H46O3 and a molecular weight of 430.67 g/mol. Its IUPAC name is heptyl 4-hydroxy-4-(4-octylphenyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameheptyl 4-hydroxy-4-(4-octylphenyl)cyclohexane-1-carboxylate
PubChem CID19986859
Molecular FormulaC28H46O3
Molecular Weight430.67 g/mol
Exact Mass430.34
IUPAC Nameheptyl 4-hydroxy-4-(4-octylphenyl)cyclohexane-1-carboxylate
SMILESCCCCCCCCc1ccc(C2(O)CCC(C(=O)OCCCCCCC)CC2)cc1
InChIInChI=1S/C28H46O3/c1-3-5-7-9-10-12-14-24-15-17-26(18-16-24)28(30)21-19-25(20-22-28)27(29)31-23-13-11-8-6-4-2/h15-18,25,30H,3-14,19-23H2,1-2H3
InChIKeyXIFHJAJNSGBHHE-UHFFFAOYSA-N
XLogP7.48
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.67
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze heptyl 4-hydroxy-4-(4-octylphenyl)cyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
butyl 4-(4-butylphenyl)-4-hydroxycyclohexane-1-carboxylate
CID 19986675
butyl 4-hydroxy-4-(4-octoxyphenyl)cyclohexane-1-carboxylate
CID 19986815
octyl 4-(4-butoxyphenyl)-4-hydroxycyclohexane-1-carboxylate
CID 19986764
octyl 4-hydroxy-4-(4-octoxyphenyl)cyclohexane-1-carboxylate
CID 19986786
hexyl 4-hydroxy-4-(4-octoxyphenyl)cyclohexane-1-carboxylate
CID 19986827
hexyl 4-(4-ethoxyphenyl)-4-hydroxycyclohexane-1-carboxylate
CID 19986643
hexyl 4-[4-(4-butoxyphenyl)phenyl]-4-hydroxycyclohexane-1-carboxylate
CID 19986843
pentyl 4-hydroxy-4-(4-propoxyphenyl)cyclohexane-1-carboxylate
CID 19986707
4-hydroxy-4-(4-pentylphenyl)cyclohexane-1-carboxylic acid
CID 23181686

Frequently Asked Questions

What is the IUPAC name of heptyl 4-hydroxy-4-(4-octylphenyl)cyclohexane-1-carboxylate?
The IUPAC name of heptyl 4-hydroxy-4-(4-octylphenyl)cyclohexane-1-carboxylate (CID 19986859) is heptyl 4-hydroxy-4-(4-octylphenyl)cyclohexane-1-carboxylate.
What is the SMILES notation for heptyl 4-hydroxy-4-(4-octylphenyl)cyclohexane-1-carboxylate?
The canonical SMILES for heptyl 4-hydroxy-4-(4-octylphenyl)cyclohexane-1-carboxylate is CCCCCCCCc1ccc(C2(O)CCC(C(=O)OCCCCCCC)CC2)cc1.
What is the InChIKey of heptyl 4-hydroxy-4-(4-octylphenyl)cyclohexane-1-carboxylate?
The InChIKey is XIFHJAJNSGBHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O3/c1-3-5-7-9-10-12-14-24-15-17-26(18-16-24)28(30)21-19-25(20-22-28)27(29)31-23-13-11-8-6-4-2/h15-18,25,30H,3-14,19-23H2,1-2H3.
What are the key properties of heptyl 4-hydroxy-4-(4-octylphenyl)cyclohexane-1-carboxylate?
heptyl 4-hydroxy-4-(4-octylphenyl)cyclohexane-1-carboxylate has a molecular weight of 430.67 g/mol, XLogP of 7.48, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 4-hydroxy-4-(4-octylphenyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 19986859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).