3-[5-[6-(4-butylphenyl)hexyl]cyclohexa-1,3-dien-1-yl]propan-1-ol

C25H38O — CID 143599644

IUPAC3-[5-[6-(4-butylphenyl)hexyl]cyclohexa-1,3-dien-1-yl]propan-1-ol
SMILESCCCCc1ccc(CCCCCCC2C=CC=C(CCCO)C2)cc1
InChIInChI=1S/C25H38O/c1-2-3-10-22-16-18-23(19-17-22)11-6-4-5-7-12-24-13-8-14-25(21-24)15-9-20-26/h8,13-14,16-19,24,26H,2-7,9-12,15,20-21H2,1H3
InChIKeyXYFHQXUTMQRTKA-UHFFFAOYSA-N
MW354.58 g/mol
LogP6.80
Rot. Bonds13

About 3-[5-[6-(4-butylphenyl)hexyl]cyclohexa-1,3-dien-1-yl]propan-1-ol

3-[5-[6-(4-butylphenyl)hexyl]cyclohexa-1,3-dien-1-yl]propan-1-ol (PubChem CID 143599644) has the molecular formula C25H38O and a molecular weight of 354.58 g/mol. Its IUPAC name is 3-[5-[6-(4-butylphenyl)hexyl]cyclohexa-1,3-dien-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[5-[6-(4-butylphenyl)hexyl]cyclohexa-1,3-dien-1-yl]propan-1-ol
PubChem CID143599644
Molecular FormulaC25H38O
Molecular Weight354.58 g/mol
Exact Mass354.29
IUPAC Name3-[5-[6-(4-butylphenyl)hexyl]cyclohexa-1,3-dien-1-yl]propan-1-ol
SMILESCCCCc1ccc(CCCCCCC2C=CC=C(CCCO)C2)cc1
InChIInChI=1S/C25H38O/c1-2-3-10-22-16-18-23(19-17-22)11-6-4-5-7-12-24-13-8-14-25(21-24)15-9-20-26/h8,13-14,16-19,24,26H,2-7,9-12,15,20-21H2,1H3
InChIKeyXYFHQXUTMQRTKA-UHFFFAOYSA-N
XLogP6.80
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.58
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-[5-[6-(4-butylphenyl)hexyl]cyclohexa-1,3-dien-1-yl]propan-1-ol with MolForge

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Related Compounds

5-butylcyclohexa-2,4-dien-1-amine
CID 146424387
3-[4-(4-pentylphenyl)phenyl]propan-1-ol
CID 86125819
1-butyl-4-nonylbenzene
CID 59545302
4-(4-propylphenyl)butan-1-ol
CID 10511962
5-(4-butylphenoxy)pentan-1-ol
CID 113322723
1,6-dihexyl-2-methylcyclohepta-1,4-diene
CID 101427579
1-octyl-4-phenylsulfanylbenzene;phenylmethanol
CID 143504950
4-[5-(4-ethylphenyl)pentyl]cyclohepta-2,6-dien-1-one
CID 139329775
1-[4-(4-pentylcyclohexyl)butyl]-4-[2-(4-pentylcyclohexyl)ethyl]benzene
CID 18965925
1-hexyl-4-(4-methylphenyl)sulfanylbenzene
CID 143882001
1,4-dihexyl-5-propylcyclohexa-1,3-diene
CID 177419240
5-(4-butylanilino)pentan-1-ol
CID 62228069

Frequently Asked Questions

What is the IUPAC name of 3-[5-[6-(4-butylphenyl)hexyl]cyclohexa-1,3-dien-1-yl]propan-1-ol?
The IUPAC name of 3-[5-[6-(4-butylphenyl)hexyl]cyclohexa-1,3-dien-1-yl]propan-1-ol (CID 143599644) is 3-[5-[6-(4-butylphenyl)hexyl]cyclohexa-1,3-dien-1-yl]propan-1-ol.
What is the SMILES notation for 3-[5-[6-(4-butylphenyl)hexyl]cyclohexa-1,3-dien-1-yl]propan-1-ol?
The canonical SMILES for 3-[5-[6-(4-butylphenyl)hexyl]cyclohexa-1,3-dien-1-yl]propan-1-ol is CCCCc1ccc(CCCCCCC2C=CC=C(CCCO)C2)cc1.
What is the InChIKey of 3-[5-[6-(4-butylphenyl)hexyl]cyclohexa-1,3-dien-1-yl]propan-1-ol?
The InChIKey is XYFHQXUTMQRTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O/c1-2-3-10-22-16-18-23(19-17-22)11-6-4-5-7-12-24-13-8-14-25(21-24)15-9-20-26/h8,13-14,16-19,24,26H,2-7,9-12,15,20-21H2,1H3.
What are the key properties of 3-[5-[6-(4-butylphenyl)hexyl]cyclohexa-1,3-dien-1-yl]propan-1-ol?
3-[5-[6-(4-butylphenyl)hexyl]cyclohexa-1,3-dien-1-yl]propan-1-ol has a molecular weight of 354.58 g/mol, XLogP of 6.80, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[6-(4-butylphenyl)hexyl]cyclohexa-1,3-dien-1-yl]propan-1-ol is sourced from PubChem (CID 143599644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).