2-(4-but-3-enylphenyl)-6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C31H48 — CID 139837290

IUPAC2-(4-but-3-enylphenyl)-6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESC=CCCc1ccc(C2CCC3CC(C4CCC(CCCCC)CC4)CCC3C2)cc1
InChIInChI=1S/C31H48/c1-3-5-7-9-25-12-16-27(17-13-25)29-19-21-30-22-28(18-20-31(30)23-29)26-14-10-24(11-15-26)8-6-4-2/h4,10-11,14-15,25,27-31H,2-3,5-9,12-13,16-23H2,1H3
InChIKeyVAYVZKMZGAJVNL-UHFFFAOYSA-N
MW420.73 g/mol
LogP9.49
Rot. Bonds9

About 2-(4-but-3-enylphenyl)-6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

2-(4-but-3-enylphenyl)-6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139837290) has the molecular formula C31H48 and a molecular weight of 420.73 g/mol. Its IUPAC name is 2-(4-but-3-enylphenyl)-6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name2-(4-but-3-enylphenyl)-6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID139837290
Molecular FormulaC31H48
Molecular Weight420.73 g/mol
Exact Mass420.38
IUPAC Name2-(4-but-3-enylphenyl)-6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESC=CCCc1ccc(C2CCC3CC(C4CCC(CCCCC)CC4)CCC3C2)cc1
InChIInChI=1S/C31H48/c1-3-5-7-9-25-12-16-27(17-13-25)29-19-21-30-22-28(18-20-31(30)23-29)26-14-10-24(11-15-26)8-6-4-2/h4,10-11,14-15,25,27-31H,2-3,5-9,12-13,16-23H2,1H3
InChIKeyVAYVZKMZGAJVNL-UHFFFAOYSA-N
XLogP9.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.73
LogP ≤ 59.49
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'}

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Related Compounds

2-(4-but-3-enylphenyl)-6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837107
(2R,4aR,8aR)-2-[4-(4-but-3-enylphenyl)phenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809434
2-(4-but-3-enylphenyl)-6-[2-(4-butylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837254
2-[(2R,4aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-but-3-enylnaphthalene
CID 20807923
2-but-3-enyl-6-[2-[4-(4-pentylcyclohexyl)phenyl]ethyl]naphthalene
CID 139862382
(2R,4aR,8aR)-2-but-3-enyl-6-(4-propylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809752
(4aR,6R,8aR)-2-hexyl-6-[4-(4-propylphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809518
(2R,4aR,8aR)-2-[4-(4-but-3-enylphenyl)-3,5-difluorophenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20808948
2-(4-prop-2-enylphenyl)-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837174
2-(4-hexylcyclohexyl)-6-(4-methylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837111
2-(4-ethylphenyl)-6-[2-(4-pentylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837443
2-(4-butoxyphenyl)-6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837099

Frequently Asked Questions

What is the IUPAC name of 2-(4-but-3-enylphenyl)-6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of 2-(4-but-3-enylphenyl)-6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139837290) is 2-(4-but-3-enylphenyl)-6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for 2-(4-but-3-enylphenyl)-6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for 2-(4-but-3-enylphenyl)-6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is C=CCCc1ccc(C2CCC3CC(C4CCC(CCCCC)CC4)CCC3C2)cc1.
What is the InChIKey of 2-(4-but-3-enylphenyl)-6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is VAYVZKMZGAJVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48/c1-3-5-7-9-25-12-16-27(17-13-25)29-19-21-30-22-28(18-20-31(30)23-29)26-14-10-24(11-15-26)8-6-4-2/h4,10-11,14-15,25,27-31H,2-3,5-9,12-13,16-23H2,1H3.
What are the key properties of 2-(4-but-3-enylphenyl)-6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
2-(4-but-3-enylphenyl)-6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 420.73 g/mol, XLogP of 9.49, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-but-3-enylphenyl)-6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139837290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).