1-[2-cyclohex-3-en-1-yl-1-(4-pentylcyclohexyl)ethyl]-4-hexoxybenzene

C31H50O — CID 57316702

IUPAC1-[2-cyclohex-3-en-1-yl-1-(4-pentylcyclohexyl)ethyl]-4-hexoxybenzene
SMILESCCCCCCOc1ccc(C(CC2CC=CCC2)C2CCC(CCCCC)CC2)cc1
InChIInChI=1S/C31H50O/c1-3-5-7-12-24-32-30-22-20-29(21-23-30)31(25-27-14-10-8-11-15-27)28-18-16-26(17-19-28)13-9-6-4-2/h8,10,20-23,26-28,31H,3-7,9,11-19,24-25H2,1-2H3
InChIKeyQDCGYZXUQBLZHN-UHFFFAOYSA-N
MW438.74 g/mol
LogP9.86
Rot. Bonds14

About 1-[2-cyclohex-3-en-1-yl-1-(4-pentylcyclohexyl)ethyl]-4-hexoxybenzene

1-[2-cyclohex-3-en-1-yl-1-(4-pentylcyclohexyl)ethyl]-4-hexoxybenzene (PubChem CID 57316702) has the molecular formula C31H50O and a molecular weight of 438.74 g/mol. Its IUPAC name is 1-[2-cyclohex-3-en-1-yl-1-(4-pentylcyclohexyl)ethyl]-4-hexoxybenzene.

Molecular Properties

Compound Name1-[2-cyclohex-3-en-1-yl-1-(4-pentylcyclohexyl)ethyl]-4-hexoxybenzene
PubChem CID57316702
Molecular FormulaC31H50O
Molecular Weight438.74 g/mol
Exact Mass438.39
IUPAC Name1-[2-cyclohex-3-en-1-yl-1-(4-pentylcyclohexyl)ethyl]-4-hexoxybenzene
SMILESCCCCCCOc1ccc(C(CC2CC=CCC2)C2CCC(CCCCC)CC2)cc1
InChIInChI=1S/C31H50O/c1-3-5-7-12-24-32-30-22-20-29(21-23-30)31(25-27-14-10-8-11-15-27)28-18-16-26(17-19-28)13-9-6-4-2/h8,10,20-23,26-28,31H,3-7,9,11-19,24-25H2,1-2H3
InChIKeyQDCGYZXUQBLZHN-UHFFFAOYSA-N
XLogP9.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.74
LogP ≤ 59.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[2-cyclohex-3-en-1-yl-1-(4-pentylcyclohexyl)ethyl]-2-fluoro-1-hexoxybenzene
CID 57279687
4-[1-(4-butylcyclohexyl)-2-cyclohex-3-en-1-ylethyl]-2-fluoro-1-hexoxybenzene
CID 57254495
1-[1-(4-butylcyclohexyl)-2-cyclohex-3-en-1-ylethyl]-4-fluorobenzene
CID 57094577
1-pentoxy-4-[1-(4-pentylcyclohexyl)but-3-enyl]benzene
CID 19767132
1-butoxy-4-[1-(4-pentylcyclohexyl)but-3-enyl]benzene
CID 19767121
1-[2-cyclohex-3-en-1-yl-1-(4-propylcyclohexyl)ethyl]-4-fluorobenzene
CID 57119018
1-[2-cyclohex-3-en-1-yl-1-(4-propylcyclohexyl)ethyl]-4-ethylbenzene
CID 56997239
1-octoxy-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 54461890
1-butoxy-4-[2-cyclohex-3-en-1-yl-1-(4-ethylcyclohexyl)ethyl]-2-fluorobenzene
CID 67831365
1-butoxy-4-[3-(4-heptylcyclohexyl)propoxy]benzene
CID 19738947
4-[2-cyclohex-3-en-1-yl-1-(4-ethylcyclohexyl)ethyl]-2-fluoro-1-pentylbenzene
CID 57107062
1-[3-(4-nonylcyclohexyl)propoxy]-4-[4-[3-(4-nonylcyclohexyl)propoxy]phenyl]benzene
CID 19738837

Frequently Asked Questions

What is the IUPAC name of 1-[2-cyclohex-3-en-1-yl-1-(4-pentylcyclohexyl)ethyl]-4-hexoxybenzene?
The IUPAC name of 1-[2-cyclohex-3-en-1-yl-1-(4-pentylcyclohexyl)ethyl]-4-hexoxybenzene (CID 57316702) is 1-[2-cyclohex-3-en-1-yl-1-(4-pentylcyclohexyl)ethyl]-4-hexoxybenzene.
What is the SMILES notation for 1-[2-cyclohex-3-en-1-yl-1-(4-pentylcyclohexyl)ethyl]-4-hexoxybenzene?
The canonical SMILES for 1-[2-cyclohex-3-en-1-yl-1-(4-pentylcyclohexyl)ethyl]-4-hexoxybenzene is CCCCCCOc1ccc(C(CC2CC=CCC2)C2CCC(CCCCC)CC2)cc1.
What is the InChIKey of 1-[2-cyclohex-3-en-1-yl-1-(4-pentylcyclohexyl)ethyl]-4-hexoxybenzene?
The InChIKey is QDCGYZXUQBLZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50O/c1-3-5-7-12-24-32-30-22-20-29(21-23-30)31(25-27-14-10-8-11-15-27)28-18-16-26(17-19-28)13-9-6-4-2/h8,10,20-23,26-28,31H,3-7,9,11-19,24-25H2,1-2H3.
What are the key properties of 1-[2-cyclohex-3-en-1-yl-1-(4-pentylcyclohexyl)ethyl]-4-hexoxybenzene?
1-[2-cyclohex-3-en-1-yl-1-(4-pentylcyclohexyl)ethyl]-4-hexoxybenzene has a molecular weight of 438.74 g/mol, XLogP of 9.86, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-cyclohex-3-en-1-yl-1-(4-pentylcyclohexyl)ethyl]-4-hexoxybenzene is sourced from PubChem (CID 57316702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).