1-decoxy-4-[4-(4-octylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene

C36H58O — CID 19005373

IUPAC1-decoxy-4-[4-(4-octylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene
SMILESCCCCCCCCCCOc1ccc(C2=CCC(C3CCC(CCCCCCCC)CC3)C=C2)cc1
InChIInChI=1S/C36H58O/c1-3-5-7-9-11-12-14-16-30-37-36-28-26-35(27-29-36)34-24-22-33(23-25-34)32-20-18-31(19-21-32)17-15-13-10-8-6-4-2/h22,24-29,31-33H,3-21,23,30H2,1-2H3
InChIKeyKALULOQMKXULMY-UHFFFAOYSA-N
MW506.86 g/mol
LogP11.72
Rot. Bonds19

About 1-decoxy-4-[4-(4-octylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene

1-decoxy-4-[4-(4-octylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene (PubChem CID 19005373) has the molecular formula C36H58O and a molecular weight of 506.86 g/mol. Its IUPAC name is 1-decoxy-4-[4-(4-octylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene.

Molecular Properties

Compound Name1-decoxy-4-[4-(4-octylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene
PubChem CID19005373
Molecular FormulaC36H58O
Molecular Weight506.86 g/mol
Exact Mass506.45
IUPAC Name1-decoxy-4-[4-(4-octylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene
SMILESCCCCCCCCCCOc1ccc(C2=CCC(C3CCC(CCCCCCCC)CC3)C=C2)cc1
InChIInChI=1S/C36H58O/c1-3-5-7-9-11-12-14-16-30-37-36-28-26-35(27-29-36)34-24-22-33(23-25-34)32-20-18-31(19-21-32)17-15-13-10-8-6-4-2/h22,24-29,31-33H,3-21,23,30H2,1-2H3
InChIKeyKALULOQMKXULMY-UHFFFAOYSA-N
XLogP11.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.86
LogP ≤ 511.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-4-[4-(4-hexylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene
CID 19005697
1-[4-(4-hexylcyclohexyl)cyclohexa-1,5-dien-1-yl]-4-octylbenzene
CID 19005566
1-[4-(4-butylcyclohexyl)cyclohexa-1,5-dien-1-yl]-4-(trifluoromethoxy)benzene
CID 19005512
[4-(4-butylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene
CID 19005523
1-[3-(4-nonylcyclohexyl)propoxy]-4-[4-[3-(4-nonylcyclohexyl)propoxy]phenyl]benzene
CID 19738837
1-octoxy-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 54461890
1-butoxy-4-[3-(4-heptylcyclohexyl)propoxy]benzene
CID 19738947
1-decyl-4-[4-(4-methylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene
CID 19005633
2,5-bis(4-decylcyclohexyl)cyclohexa-1,3-diene
CID 139627557
1-(4-heptylcyclohexyl)-4-(4-pentoxyphenyl)benzene
CID 20539032
1-octoxy-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20538876
1-(4-hexylcyclohexyl)-4-(4-octoxyphenyl)benzene
CID 20539136

Frequently Asked Questions

What is the IUPAC name of 1-decoxy-4-[4-(4-octylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene?
The IUPAC name of 1-decoxy-4-[4-(4-octylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene (CID 19005373) is 1-decoxy-4-[4-(4-octylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene.
What is the SMILES notation for 1-decoxy-4-[4-(4-octylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene?
The canonical SMILES for 1-decoxy-4-[4-(4-octylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene is CCCCCCCCCCOc1ccc(C2=CCC(C3CCC(CCCCCCCC)CC3)C=C2)cc1.
What is the InChIKey of 1-decoxy-4-[4-(4-octylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene?
The InChIKey is KALULOQMKXULMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H58O/c1-3-5-7-9-11-12-14-16-30-37-36-28-26-35(27-29-36)34-24-22-33(23-25-34)32-20-18-31(19-21-32)17-15-13-10-8-6-4-2/h22,24-29,31-33H,3-21,23,30H2,1-2H3.
What are the key properties of 1-decoxy-4-[4-(4-octylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene?
1-decoxy-4-[4-(4-octylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene has a molecular weight of 506.86 g/mol, XLogP of 11.72, 19 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decoxy-4-[4-(4-octylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene is sourced from PubChem (CID 19005373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).