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

C26H42O3 — CID 19986833

IUPACpentyl 4-hydroxy-4-(4-octylphenyl)cyclohexane-1-carboxylate
SMILESCCCCCCCCc1ccc(C2(O)CCC(C(=O)OCCCCC)CC2)cc1
InChIInChI=1S/C26H42O3/c1-3-5-7-8-9-10-12-22-13-15-24(16-14-22)26(28)19-17-23(18-20-26)25(27)29-21-11-6-4-2/h13-16,23,28H,3-12,17-21H2,1-2H3
InChIKeyHMMWEDBVULUBQQ-UHFFFAOYSA-N
MW402.62 g/mol
LogP6.70
Rot. Bonds13

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

pentyl 4-hydroxy-4-(4-octylphenyl)cyclohexane-1-carboxylate (PubChem CID 19986833) has the molecular formula C26H42O3 and a molecular weight of 402.62 g/mol. Its IUPAC name is pentyl 4-hydroxy-4-(4-octylphenyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namepentyl 4-hydroxy-4-(4-octylphenyl)cyclohexane-1-carboxylate
PubChem CID19986833
Molecular FormulaC26H42O3
Molecular Weight402.62 g/mol
Exact Mass402.31
IUPAC Namepentyl 4-hydroxy-4-(4-octylphenyl)cyclohexane-1-carboxylate
SMILESCCCCCCCCc1ccc(C2(O)CCC(C(=O)OCCCCC)CC2)cc1
InChIInChI=1S/C26H42O3/c1-3-5-7-8-9-10-12-22-13-15-24(16-14-22)26(28)19-17-23(18-20-26)25(27)29-21-11-6-4-2/h13-16,23,28H,3-12,17-21H2,1-2H3
InChIKeyHMMWEDBVULUBQQ-UHFFFAOYSA-N
XLogP6.70
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.62
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

octyl 4-hydroxy-4-(4-octylphenyl)cyclohexane-1-carboxylate
CID 19986842
heptyl 4-hydroxy-4-(4-octylphenyl)cyclohexane-1-carboxylate
CID 19986859
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 pentyl 4-hydroxy-4-(4-octylphenyl)cyclohexane-1-carboxylate?
The IUPAC name of pentyl 4-hydroxy-4-(4-octylphenyl)cyclohexane-1-carboxylate (CID 19986833) is pentyl 4-hydroxy-4-(4-octylphenyl)cyclohexane-1-carboxylate.
What is the SMILES notation for pentyl 4-hydroxy-4-(4-octylphenyl)cyclohexane-1-carboxylate?
The canonical SMILES for pentyl 4-hydroxy-4-(4-octylphenyl)cyclohexane-1-carboxylate is CCCCCCCCc1ccc(C2(O)CCC(C(=O)OCCCCC)CC2)cc1.
What is the InChIKey of pentyl 4-hydroxy-4-(4-octylphenyl)cyclohexane-1-carboxylate?
The InChIKey is HMMWEDBVULUBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O3/c1-3-5-7-8-9-10-12-22-13-15-24(16-14-22)26(28)19-17-23(18-20-26)25(27)29-21-11-6-4-2/h13-16,23,28H,3-12,17-21H2,1-2H3.
What are the key properties of pentyl 4-hydroxy-4-(4-octylphenyl)cyclohexane-1-carboxylate?
pentyl 4-hydroxy-4-(4-octylphenyl)cyclohexane-1-carboxylate has a molecular weight of 402.62 g/mol, XLogP of 6.70, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 4-hydroxy-4-(4-octylphenyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 19986833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).