1-(4-heptylcyclohexen-1-yl)-4-octoxybenzene

C27H44O — CID 57078730

IUPAC1-(4-heptylcyclohexen-1-yl)-4-octoxybenzene
SMILESCCCCCCCCOc1ccc(C2=CCC(CCCCCCC)CC2)cc1
InChIInChI=1S/C27H44O/c1-3-5-7-9-11-13-23-28-27-21-19-26(20-22-27)25-17-15-24(16-18-25)14-12-10-8-6-4-2/h17,19-22,24H,3-16,18,23H2,1-2H3
InChIKeyIGOXIFAUROSRQC-UHFFFAOYSA-N
MW384.65 g/mol
LogP8.97
Rot. Bonds15

About 1-(4-heptylcyclohexen-1-yl)-4-octoxybenzene

1-(4-heptylcyclohexen-1-yl)-4-octoxybenzene (PubChem CID 57078730) has the molecular formula C27H44O and a molecular weight of 384.65 g/mol. Its IUPAC name is 1-(4-heptylcyclohexen-1-yl)-4-octoxybenzene.

Molecular Properties

Compound Name1-(4-heptylcyclohexen-1-yl)-4-octoxybenzene
PubChem CID57078730
Molecular FormulaC27H44O
Molecular Weight384.65 g/mol
Exact Mass384.34
IUPAC Name1-(4-heptylcyclohexen-1-yl)-4-octoxybenzene
SMILESCCCCCCCCOc1ccc(C2=CCC(CCCCCCC)CC2)cc1
InChIInChI=1S/C27H44O/c1-3-5-7-9-11-13-23-28-27-21-19-26(20-22-27)25-17-15-24(16-18-25)14-12-10-8-6-4-2/h17,19-22,24H,3-16,18,23H2,1-2H3
InChIKeyIGOXIFAUROSRQC-UHFFFAOYSA-N
XLogP8.97
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.65
LogP ≤ 58.97
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-pentoxy-4-(4-propylcyclohexen-1-yl)benzene
CID 57220140
1-(4-ethylcyclohexen-1-yl)-4-heptoxybenzene
CID 57220196
1-(4-decylcyclohexen-1-yl)-4-(4-hexylcyclohexen-1-yl)benzene
CID 20538384
1-(4-heptylcyclohexen-1-yl)-4-(4-hexylcyclohexen-1-yl)benzene
CID 20538103
1-(4-hexylcyclohexen-1-yl)-4-[4-(4-propylcyclohexen-1-yl)phenyl]benzene
CID 20538280
1-[2-(4-hexylcyclohexen-1-yl)ethynyl]-4-pentoxybenzene
CID 19984000
4-(4-heptylcyclohexen-1-yl)benzenethiol
CID 173376322
2-(4-heptylcyclohexen-1-yl)-6-methoxynaphthalene
CID 20500113
1-butoxy-4-[4-[2-(4-pentylcyclohexen-1-yl)ethynyl]phenyl]benzene
CID 19984488
4-(4-octylcyclohexen-1-yl)benzonitrile
CID 70571980
1-(4-hexylcyclohexen-1-yl)-4-propylbenzene
CID 54541289
1-(4-pentylcyclohexen-1-yl)-4-phenylbenzene
CID 5135294

Frequently Asked Questions

What is the IUPAC name of 1-(4-heptylcyclohexen-1-yl)-4-octoxybenzene?
The IUPAC name of 1-(4-heptylcyclohexen-1-yl)-4-octoxybenzene (CID 57078730) is 1-(4-heptylcyclohexen-1-yl)-4-octoxybenzene.
What is the SMILES notation for 1-(4-heptylcyclohexen-1-yl)-4-octoxybenzene?
The canonical SMILES for 1-(4-heptylcyclohexen-1-yl)-4-octoxybenzene is CCCCCCCCOc1ccc(C2=CCC(CCCCCCC)CC2)cc1.
What is the InChIKey of 1-(4-heptylcyclohexen-1-yl)-4-octoxybenzene?
The InChIKey is IGOXIFAUROSRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O/c1-3-5-7-9-11-13-23-28-27-21-19-26(20-22-27)25-17-15-24(16-18-25)14-12-10-8-6-4-2/h17,19-22,24H,3-16,18,23H2,1-2H3.
What are the key properties of 1-(4-heptylcyclohexen-1-yl)-4-octoxybenzene?
1-(4-heptylcyclohexen-1-yl)-4-octoxybenzene has a molecular weight of 384.65 g/mol, XLogP of 8.97, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-heptylcyclohexen-1-yl)-4-octoxybenzene is sourced from PubChem (CID 57078730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).