[(E)-3-(3,3-dimethyl-4-phenylbut-1-enylidene)undec-1-enyl]benzene

C29H38 — CID 11675426

IUPAC[(E)-3-(3,3-dimethyl-4-phenylbut-1-enylidene)undec-1-enyl]benzene
SMILESCCCCCCCCC(=C=CC(C)(C)Cc1ccccc1)/C=C/c1ccccc1
InChIInChI=1S/C29H38/c1-4-5-6-7-8-11-18-27(22-21-26-16-12-9-13-17-26)23-24-29(2,3)25-28-19-14-10-15-20-28/h9-10,12-17,19-22,24H,4-8,11,18,25H2,1-3H3/b22-21+
InChIKeyKSINATGKPWMACT-QURGRASLSA-N
MW386.62 g/mol
LogP8.80
Rot. Bonds12

About [(E)-3-(3,3-dimethyl-4-phenylbut-1-enylidene)undec-1-enyl]benzene

[(E)-3-(3,3-dimethyl-4-phenylbut-1-enylidene)undec-1-enyl]benzene (PubChem CID 11675426) has the molecular formula C29H38 and a molecular weight of 386.62 g/mol. Its IUPAC name is [(E)-3-(3,3-dimethyl-4-phenylbut-1-enylidene)undec-1-enyl]benzene.

Molecular Properties

Compound Name[(E)-3-(3,3-dimethyl-4-phenylbut-1-enylidene)undec-1-enyl]benzene
PubChem CID11675426
Molecular FormulaC29H38
Molecular Weight386.62 g/mol
Exact Mass386.30
IUPAC Name[(E)-3-(3,3-dimethyl-4-phenylbut-1-enylidene)undec-1-enyl]benzene
SMILESCCCCCCCCC(=C=CC(C)(C)Cc1ccccc1)/C=C/c1ccccc1
InChIInChI=1S/C29H38/c1-4-5-6-7-8-11-18-27(22-21-26-16-12-9-13-17-26)23-24-29(2,3)25-28-19-14-10-15-20-28/h9-10,12-17,19-22,24H,4-8,11,18,25H2,1-3H3/b22-21+
InChIKeyKSINATGKPWMACT-QURGRASLSA-N
XLogP8.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.62
LogP ≤ 58.80
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

[(1E)-3-butylocta-1,3,4-trienyl]benzene
CID 10988411
(Z)-1-phenyltetradec-1-en-3-one
CID 98536945
1-phenylundec-1-en-3-one
CID 3805572
3,3-dimethylnon-1-enylbenzene
CID 173227599
2-methyl-N-(2-methyltetradecan-2-yl)-N-[(E)-2-phenylethenyl]tetradecan-2-amine
CID 139722796
2-methylnonan-2-yl(2-phenylethenyl)silane
CID 173268172
4-benzylidene-1-phenylheptadec-1-en-3-one
CID 54442724
3-benzyldodecan-3-yl-hydroxy-dimethylazanium chloride
CID 88846129
2-methyl-N-(2-methylnonan-2-yl)-N-[(E)-3-phenylprop-2-enyl]nonan-2-amine
CID 139723503
2-methyl-N,N-bis[(E)-2-phenylethenyl]tetradecan-2-amine
CID 139722692
bis(4-benzylidene-1-phenylheptadec-1-en-3-one);palladium
CID 87961389
tris(4-benzylidene-1-phenylheptadec-1-en-3-one);bis(palladium)
CID 173000326

Frequently Asked Questions

What is the IUPAC name of [(E)-3-(3,3-dimethyl-4-phenylbut-1-enylidene)undec-1-enyl]benzene?
The IUPAC name of [(E)-3-(3,3-dimethyl-4-phenylbut-1-enylidene)undec-1-enyl]benzene (CID 11675426) is [(E)-3-(3,3-dimethyl-4-phenylbut-1-enylidene)undec-1-enyl]benzene.
What is the SMILES notation for [(E)-3-(3,3-dimethyl-4-phenylbut-1-enylidene)undec-1-enyl]benzene?
The canonical SMILES for [(E)-3-(3,3-dimethyl-4-phenylbut-1-enylidene)undec-1-enyl]benzene is CCCCCCCCC(=C=CC(C)(C)Cc1ccccc1)/C=C/c1ccccc1.
What is the InChIKey of [(E)-3-(3,3-dimethyl-4-phenylbut-1-enylidene)undec-1-enyl]benzene?
The InChIKey is KSINATGKPWMACT-QURGRASLSA-N. The full InChI is InChI=1S/C29H38/c1-4-5-6-7-8-11-18-27(22-21-26-16-12-9-13-17-26)23-24-29(2,3)25-28-19-14-10-15-20-28/h9-10,12-17,19-22,24H,4-8,11,18,25H2,1-3H3/b22-21+.
What are the key properties of [(E)-3-(3,3-dimethyl-4-phenylbut-1-enylidene)undec-1-enyl]benzene?
[(E)-3-(3,3-dimethyl-4-phenylbut-1-enylidene)undec-1-enyl]benzene has a molecular weight of 386.62 g/mol, XLogP of 8.80, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(3,3-dimethyl-4-phenylbut-1-enylidene)undec-1-enyl]benzene is sourced from PubChem (CID 11675426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).