2-[4-(4-but-3-enylcyclohexyl)phenyl]-6-pentylnaphthalene

C31H38 — CID 139860728

IUPAC2-[4-(4-but-3-enylcyclohexyl)phenyl]-6-pentylnaphthalene
SMILESC=CCCC1CCC(c2ccc(-c3ccc4cc(CCCCC)ccc4c3)cc2)CC1
InChIInChI=1S/C31H38/c1-3-5-7-9-25-12-15-31-23-30(21-20-29(31)22-25)28-18-16-27(17-19-28)26-13-10-24(11-14-26)8-6-4-2/h4,12,15-24,26H,2-3,5-11,13-14H2,1H3
InChIKeyRTTXZYQOCDPXAY-UHFFFAOYSA-N
MW410.65 g/mol
LogP9.48
Rot. Bonds9

About 2-[4-(4-but-3-enylcyclohexyl)phenyl]-6-pentylnaphthalene

2-[4-(4-but-3-enylcyclohexyl)phenyl]-6-pentylnaphthalene (PubChem CID 139860728) has the molecular formula C31H38 and a molecular weight of 410.65 g/mol. Its IUPAC name is 2-[4-(4-but-3-enylcyclohexyl)phenyl]-6-pentylnaphthalene.

Molecular Properties

Compound Name2-[4-(4-but-3-enylcyclohexyl)phenyl]-6-pentylnaphthalene
PubChem CID139860728
Molecular FormulaC31H38
Molecular Weight410.65 g/mol
Exact Mass410.30
IUPAC Name2-[4-(4-but-3-enylcyclohexyl)phenyl]-6-pentylnaphthalene
SMILESC=CCCC1CCC(c2ccc(-c3ccc4cc(CCCCC)ccc4c3)cc2)CC1
InChIInChI=1S/C31H38/c1-3-5-7-9-25-12-15-31-23-30(21-20-29(31)22-25)28-18-16-27(17-19-28)26-13-10-24(11-14-26)8-6-4-2/h4,12,15-24,26H,2-3,5-11,13-14H2,1H3
InChIKeyRTTXZYQOCDPXAY-UHFFFAOYSA-N
XLogP9.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.65
LogP ≤ 59.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-[4-(4-but-3-enylcyclohexyl)phenyl]-6-pentylnaphthalene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-but-3-enyl-6-[2-[4-(4-pentylcyclohexyl)phenyl]ethyl]naphthalene
CID 139862382
1-pentyl-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 15606766
2-but-3-enyl-6-(4-pentylphenyl)naphthalene
CID 139860505
2-[4-[2-[4-[(E)-pent-1-enyl]cyclohexyl]ethyl]cyclohexyl]-6-pentylnaphthalene
CID 139861782
2-(4-but-3-enylcyclohexyl)-1-fluoro-6-pentylnaphthalene
CID 139863041
1-[4-[(E)-4-fluorobut-3-enyl]cyclohexyl]-4-(4-pentylphenyl)benzene
CID 19798695
1-hexyl-4-[4-(4-nonylcyclohexyl)phenyl]benzene
CID 20539243
1-nonyl-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 22008062
1-dodecyl-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539025
1-hexyl-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539240
1-hexyl-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20539325
1-nonyl-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 20539381

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-but-3-enylcyclohexyl)phenyl]-6-pentylnaphthalene?
The IUPAC name of 2-[4-(4-but-3-enylcyclohexyl)phenyl]-6-pentylnaphthalene (CID 139860728) is 2-[4-(4-but-3-enylcyclohexyl)phenyl]-6-pentylnaphthalene.
What is the SMILES notation for 2-[4-(4-but-3-enylcyclohexyl)phenyl]-6-pentylnaphthalene?
The canonical SMILES for 2-[4-(4-but-3-enylcyclohexyl)phenyl]-6-pentylnaphthalene is C=CCCC1CCC(c2ccc(-c3ccc4cc(CCCCC)ccc4c3)cc2)CC1.
What is the InChIKey of 2-[4-(4-but-3-enylcyclohexyl)phenyl]-6-pentylnaphthalene?
The InChIKey is RTTXZYQOCDPXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38/c1-3-5-7-9-25-12-15-31-23-30(21-20-29(31)22-25)28-18-16-27(17-19-28)26-13-10-24(11-14-26)8-6-4-2/h4,12,15-24,26H,2-3,5-11,13-14H2,1H3.
What are the key properties of 2-[4-(4-but-3-enylcyclohexyl)phenyl]-6-pentylnaphthalene?
2-[4-(4-but-3-enylcyclohexyl)phenyl]-6-pentylnaphthalene has a molecular weight of 410.65 g/mol, XLogP of 9.48, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-but-3-enylcyclohexyl)phenyl]-6-pentylnaphthalene is sourced from PubChem (CID 139860728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).