3-ethenyl-1-[(2E,4Z)-hexa-2,4-dien-3-yl]-6,7-dimethyl-2-[(Z)-2-methylbut-1-enyl]-4-phenylnaphthalene

C31H34 — CID 144926086

IUPAC3-ethenyl-1-[(2E,4Z)-hexa-2,4-dien-3-yl]-6,7-dimethyl-2-[(Z)-2-methylbut-1-enyl]-4-phenylnaphthalene
SMILESC=Cc1c(/C=C(/C)CC)c(C(/C=C\C)=C/C)c2cc(C)c(C)cc2c1-c1ccccc1
InChIInChI=1S/C31H34/c1-8-15-24(10-3)30-27(18-21(5)9-2)26(11-4)31(25-16-13-12-14-17-25)29-20-23(7)22(6)19-28(29)30/h8,10-20H,4,9H2,1-3,5-7H3/b15-8-,21-18-,24-10+
InChIKeyFDRLVNPFURGQNL-ISXPCTEHSA-N
MW406.61 g/mol
LogP9.56
Rot. Bonds6

About 3-ethenyl-1-[(2E,4Z)-hexa-2,4-dien-3-yl]-6,7-dimethyl-2-[(Z)-2-methylbut-1-enyl]-4-phenylnaphthalene

3-ethenyl-1-[(2E,4Z)-hexa-2,4-dien-3-yl]-6,7-dimethyl-2-[(Z)-2-methylbut-1-enyl]-4-phenylnaphthalene (PubChem CID 144926086) has the molecular formula C31H34 and a molecular weight of 406.61 g/mol. Its IUPAC name is 3-ethenyl-1-[(2E,4Z)-hexa-2,4-dien-3-yl]-6,7-dimethyl-2-[(Z)-2-methylbut-1-enyl]-4-phenylnaphthalene.

Molecular Properties

Compound Name3-ethenyl-1-[(2E,4Z)-hexa-2,4-dien-3-yl]-6,7-dimethyl-2-[(Z)-2-methylbut-1-enyl]-4-phenylnaphthalene
PubChem CID144926086
Molecular FormulaC31H34
Molecular Weight406.61 g/mol
Exact Mass406.27
IUPAC Name3-ethenyl-1-[(2E,4Z)-hexa-2,4-dien-3-yl]-6,7-dimethyl-2-[(Z)-2-methylbut-1-enyl]-4-phenylnaphthalene
SMILESC=Cc1c(/C=C(/C)CC)c(C(/C=C\C)=C/C)c2cc(C)c(C)cc2c1-c1ccccc1
InChIInChI=1S/C31H34/c1-8-15-24(10-3)30-27(18-21(5)9-2)26(11-4)31(25-16-13-12-14-17-25)29-20-23(7)22(6)19-28(29)30/h8,10-20H,4,9H2,1-3,5-7H3/b15-8-,21-18-,24-10+
InChIKeyFDRLVNPFURGQNL-ISXPCTEHSA-N
XLogP9.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.61
LogP ≤ 59.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-1-[(2E,4Z)-hexa-2,4-dien-3-yl]-6,7-dimethyl-2-[(Z)-2-methylbut-1-enyl]-4-phenylnaphthalene?
The IUPAC name of 3-ethenyl-1-[(2E,4Z)-hexa-2,4-dien-3-yl]-6,7-dimethyl-2-[(Z)-2-methylbut-1-enyl]-4-phenylnaphthalene (CID 144926086) is 3-ethenyl-1-[(2E,4Z)-hexa-2,4-dien-3-yl]-6,7-dimethyl-2-[(Z)-2-methylbut-1-enyl]-4-phenylnaphthalene.
What is the SMILES notation for 3-ethenyl-1-[(2E,4Z)-hexa-2,4-dien-3-yl]-6,7-dimethyl-2-[(Z)-2-methylbut-1-enyl]-4-phenylnaphthalene?
The canonical SMILES for 3-ethenyl-1-[(2E,4Z)-hexa-2,4-dien-3-yl]-6,7-dimethyl-2-[(Z)-2-methylbut-1-enyl]-4-phenylnaphthalene is C=Cc1c(/C=C(/C)CC)c(C(/C=C\C)=C/C)c2cc(C)c(C)cc2c1-c1ccccc1.
What is the InChIKey of 3-ethenyl-1-[(2E,4Z)-hexa-2,4-dien-3-yl]-6,7-dimethyl-2-[(Z)-2-methylbut-1-enyl]-4-phenylnaphthalene?
The InChIKey is FDRLVNPFURGQNL-ISXPCTEHSA-N. The full InChI is InChI=1S/C31H34/c1-8-15-24(10-3)30-27(18-21(5)9-2)26(11-4)31(25-16-13-12-14-17-25)29-20-23(7)22(6)19-28(29)30/h8,10-20H,4,9H2,1-3,5-7H3/b15-8-,21-18-,24-10+.
What are the key properties of 3-ethenyl-1-[(2E,4Z)-hexa-2,4-dien-3-yl]-6,7-dimethyl-2-[(Z)-2-methylbut-1-enyl]-4-phenylnaphthalene?
3-ethenyl-1-[(2E,4Z)-hexa-2,4-dien-3-yl]-6,7-dimethyl-2-[(Z)-2-methylbut-1-enyl]-4-phenylnaphthalene has a molecular weight of 406.61 g/mol, XLogP of 9.56, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-1-[(2E,4Z)-hexa-2,4-dien-3-yl]-6,7-dimethyl-2-[(Z)-2-methylbut-1-enyl]-4-phenylnaphthalene is sourced from PubChem (CID 144926086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).