1-[(1E,3Z)-2-butyl-3-phenylocta-1,3-dienyl]-4-methylbenzene

C25H32 — CID 10544592

IUPAC1-[(1E,3Z)-2-butyl-3-phenylocta-1,3-dienyl]-4-methylbenzene
SMILESCCCC/C=C(C(=C/c1ccc(C)cc1)/CCCC)\c1ccccc1
InChIInChI=1S/C25H32/c1-4-6-9-15-25(23-13-10-8-11-14-23)24(12-7-5-2)20-22-18-16-21(3)17-19-22/h8,10-11,13-20H,4-7,9,12H2,1-3H3/b24-20+,25-15+
InChIKeyNVPXAWNGALBKSR-IXMIJWNDSA-N
MW332.53 g/mol
LogP7.84
Rot. Bonds9

About 1-[(1E,3Z)-2-butyl-3-phenylocta-1,3-dienyl]-4-methylbenzene

1-[(1E,3Z)-2-butyl-3-phenylocta-1,3-dienyl]-4-methylbenzene (PubChem CID 10544592) has the molecular formula C25H32 and a molecular weight of 332.53 g/mol. Its IUPAC name is 1-[(1E,3Z)-2-butyl-3-phenylocta-1,3-dienyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[(1E,3Z)-2-butyl-3-phenylocta-1,3-dienyl]-4-methylbenzene
PubChem CID10544592
Molecular FormulaC25H32
Molecular Weight332.53 g/mol
Exact Mass332.25
IUPAC Name1-[(1E,3Z)-2-butyl-3-phenylocta-1,3-dienyl]-4-methylbenzene
SMILESCCCC/C=C(C(=C/c1ccc(C)cc1)/CCCC)\c1ccccc1
InChIInChI=1S/C25H32/c1-4-6-9-15-25(23-13-10-8-11-14-23)24(12-7-5-2)20-22-18-16-21(3)17-19-22/h8,10-11,13-20H,4-7,9,12H2,1-3H3/b24-20+,25-15+
InChIKeyNVPXAWNGALBKSR-IXMIJWNDSA-N
XLogP7.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.53
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-benzylidene-1-(4-methylphenyl)heptan-1-one
CID 156784822
[(E)-1-phenylhex-1-en-2-yl]benzene
CID 11791205
2-(1,2-diphenylethenyl)hex-1-enyl-trimethylsilane
CID 10437633
(2E)-2-benzylidenehexanoic acid
CID 5354388
1-methyl-4-(6-phenyldeca-3,5-dien-3-yl)benzene
CID 173389416
3-[(4-methylphenyl)methylidene]octan-2-one
CID 68528925
(E)-2-[(dimethylamino)methyl]-3-(4-methylphenyl)-1-phenylprop-2-en-1-one
CID 158443747
(2Z)-2-benzylidenehexanoate
CID 21157937
2-butyl-1-phenylnon-2-en-1-one
CID 57359358
1-[(Z)-2-ethylsulfanyl-2-phenylethenyl]-4-methylbenzene
CID 71562360
(E)-4-butyl-1-phenylnon-4-en-1-one
CID 12963608
methyl (E)-2-phenyloct-2-enoate
CID 13480316

Frequently Asked Questions

What is the IUPAC name of 1-[(1E,3Z)-2-butyl-3-phenylocta-1,3-dienyl]-4-methylbenzene?
The IUPAC name of 1-[(1E,3Z)-2-butyl-3-phenylocta-1,3-dienyl]-4-methylbenzene (CID 10544592) is 1-[(1E,3Z)-2-butyl-3-phenylocta-1,3-dienyl]-4-methylbenzene.
What is the SMILES notation for 1-[(1E,3Z)-2-butyl-3-phenylocta-1,3-dienyl]-4-methylbenzene?
The canonical SMILES for 1-[(1E,3Z)-2-butyl-3-phenylocta-1,3-dienyl]-4-methylbenzene is CCCC/C=C(C(=C/c1ccc(C)cc1)/CCCC)\c1ccccc1.
What is the InChIKey of 1-[(1E,3Z)-2-butyl-3-phenylocta-1,3-dienyl]-4-methylbenzene?
The InChIKey is NVPXAWNGALBKSR-IXMIJWNDSA-N. The full InChI is InChI=1S/C25H32/c1-4-6-9-15-25(23-13-10-8-11-14-23)24(12-7-5-2)20-22-18-16-21(3)17-19-22/h8,10-11,13-20H,4-7,9,12H2,1-3H3/b24-20+,25-15+.
What are the key properties of 1-[(1E,3Z)-2-butyl-3-phenylocta-1,3-dienyl]-4-methylbenzene?
1-[(1E,3Z)-2-butyl-3-phenylocta-1,3-dienyl]-4-methylbenzene has a molecular weight of 332.53 g/mol, XLogP of 7.84, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1E,3Z)-2-butyl-3-phenylocta-1,3-dienyl]-4-methylbenzene is sourced from PubChem (CID 10544592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).