6-but-3-enyl-2-[4-(4-pentylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene

C31H42 — CID 139848065

IUPAC6-but-3-enyl-2-[4-(4-pentylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene
SMILESC=CCCc1ccc2c(c1)CCC(c1ccc(C3CCC(CCCCC)CC3)cc1)C2
InChIInChI=1S/C31H42/c1-3-5-7-9-24-10-13-26(14-11-24)27-16-18-28(19-17-27)30-21-20-29-22-25(8-6-4-2)12-15-31(29)23-30/h4,12,15-19,22,24,26,30H,2-3,5-11,13-14,20-21,23H2,1H3
InChIKeyIGFVRPCGZBSEFW-UHFFFAOYSA-N
MW414.68 g/mol
LogP8.93
Rot. Bonds9

About 6-but-3-enyl-2-[4-(4-pentylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene

6-but-3-enyl-2-[4-(4-pentylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene (PubChem CID 139848065) has the molecular formula C31H42 and a molecular weight of 414.68 g/mol. Its IUPAC name is 6-but-3-enyl-2-[4-(4-pentylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name6-but-3-enyl-2-[4-(4-pentylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene
PubChem CID139848065
Molecular FormulaC31H42
Molecular Weight414.68 g/mol
Exact Mass414.33
IUPAC Name6-but-3-enyl-2-[4-(4-pentylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene
SMILESC=CCCc1ccc2c(c1)CCC(c1ccc(C3CCC(CCCCC)CC3)cc1)C2
InChIInChI=1S/C31H42/c1-3-5-7-9-24-10-13-26(14-11-24)27-16-18-28(19-17-27)30-21-20-29-22-25(8-6-4-2)12-15-31(29)23-30/h4,12,15-19,22,24,26,30H,2-3,5-11,13-14,20-21,23H2,1H3
InChIKeyIGFVRPCGZBSEFW-UHFFFAOYSA-N
XLogP8.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.68
LogP ≤ 58.93
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

6-but-3-enyl-2-[4-(4-butylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene
CID 139849823
6-butyl-2-[4-(4-butylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene
CID 139849519
6-but-3-enyl-2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-1,2,3,4-tetrahydronaphthalene
CID 139849781
2-[4-(4-but-3-enylcyclohexyl)phenyl]-6-ethyl-1,2,3,4-tetrahydronaphthalene
CID 139849353
2-but-3-enyl-6-[2-[4-(4-pentylcyclohexyl)phenyl]ethyl]naphthalene
CID 139862382
6-but-3-enyl-2-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]-1,2,3,4-tetrahydronaphthalene
CID 139849735
6-but-3-enyl-2-(4-ethenylphenyl)-1,2,3,4-tetrahydronaphthalene
CID 139849706
2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-6-pentyl-1,2,3,4-tetrahydronaphthalene
CID 139849248
6-butyl-2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene
CID 139849747
6-ethoxy-2-[4-(4-pentylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene
CID 139849675
2-(4-but-3-enylphenyl)-6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837290
2-(4-but-3-enyl-2-fluorophenyl)-6-butyl-1,2,3,4-tetrahydronaphthalene
CID 139848528

Frequently Asked Questions

What is the IUPAC name of 6-but-3-enyl-2-[4-(4-pentylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 6-but-3-enyl-2-[4-(4-pentylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene (CID 139848065) is 6-but-3-enyl-2-[4-(4-pentylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 6-but-3-enyl-2-[4-(4-pentylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 6-but-3-enyl-2-[4-(4-pentylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene is C=CCCc1ccc2c(c1)CCC(c1ccc(C3CCC(CCCCC)CC3)cc1)C2.
What is the InChIKey of 6-but-3-enyl-2-[4-(4-pentylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene?
The InChIKey is IGFVRPCGZBSEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42/c1-3-5-7-9-24-10-13-26(14-11-24)27-16-18-28(19-17-27)30-21-20-29-22-25(8-6-4-2)12-15-31(29)23-30/h4,12,15-19,22,24,26,30H,2-3,5-11,13-14,20-21,23H2,1H3.
What are the key properties of 6-but-3-enyl-2-[4-(4-pentylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene?
6-but-3-enyl-2-[4-(4-pentylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene has a molecular weight of 414.68 g/mol, XLogP of 8.93, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-but-3-enyl-2-[4-(4-pentylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139848065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).