1-(4,4-dimethylpentan-2-yl)-4-[(1E,3E,5Z)-3-methylocta-1,3,5-trienyl]benzene

C22H32 — CID 144855875

IUPAC1-(4,4-dimethylpentan-2-yl)-4-[(1E,3E,5Z)-3-methylocta-1,3,5-trienyl]benzene
SMILESCC/C=C\C=C(C)\C=C\c1ccc(C(C)CC(C)(C)C)cc1
InChIInChI=1S/C22H32/c1-7-8-9-10-18(2)11-12-20-13-15-21(16-14-20)19(3)17-22(4,5)6/h8-16,19H,7,17H2,1-6H3/b9-8-,12-11+,18-10+
InChIKeyQQBTUOHGOTTYRX-RRLOREPMSA-N
MW296.50 g/mol
LogP7.15
Rot. Bonds6

About 1-(4,4-dimethylpentan-2-yl)-4-[(1E,3E,5Z)-3-methylocta-1,3,5-trienyl]benzene

1-(4,4-dimethylpentan-2-yl)-4-[(1E,3E,5Z)-3-methylocta-1,3,5-trienyl]benzene (PubChem CID 144855875) has the molecular formula C22H32 and a molecular weight of 296.50 g/mol. Its IUPAC name is 1-(4,4-dimethylpentan-2-yl)-4-[(1E,3E,5Z)-3-methylocta-1,3,5-trienyl]benzene.

Molecular Properties

Compound Name1-(4,4-dimethylpentan-2-yl)-4-[(1E,3E,5Z)-3-methylocta-1,3,5-trienyl]benzene
PubChem CID144855875
Molecular FormulaC22H32
Molecular Weight296.50 g/mol
Exact Mass296.25
IUPAC Name1-(4,4-dimethylpentan-2-yl)-4-[(1E,3E,5Z)-3-methylocta-1,3,5-trienyl]benzene
SMILESCC/C=C\C=C(C)\C=C\c1ccc(C(C)CC(C)(C)C)cc1
InChIInChI=1S/C22H32/c1-7-8-9-10-18(2)11-12-20-13-15-21(16-14-20)19(3)17-22(4,5)6/h8-16,19H,7,17H2,1-6H3/b9-8-,12-11+,18-10+
InChIKeyQQBTUOHGOTTYRX-RRLOREPMSA-N
XLogP7.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.50
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-butan-2-ylphenyl)prop-2-en-1-amine
CID 82281241
1-(4,4-dimethylpentan-2-yl)-4-fluorobenzene
CID 157107563
4-[18-(4-hydroxyphenyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]phenol
CID 76584556
1-methyl-4-[3,7,12,16-tetramethyl-18-(4-methylphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]benzene
CID 153329326
1-(4,4-dimethylpentan-2-yl)-4-isocyanobenzene
CID 23566426
(2E,4E)-5-(4-butan-2-ylphenyl)penta-2,4-dienoic acid
CID 116865789
(3-methyl-6-phenylhexa-1,3,5-trienyl)benzene
CID 618811
1-(4-butan-2-ylphenyl)-3,3-dimethylbutan-1-amine
CID 43103849
4-[(E)-2-[4-[(E)-2-[4-(4-butan-2-yl-N-(4-butan-2-ylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]-N,N-bis(4-butan-2-ylphenyl)aniline
CID 59722331
1-[4-(4,4-dimethylpentan-2-yl)phenoxy]-3-(4-ethylphenoxy)propan-2-ol
CID 164877972
1-(6-methylhepta-1,3,5-trienyl)-4-propan-2-ylbenzene
CID 123372314
(Z)-N-(4-butan-2-ylphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 22305599

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethylpentan-2-yl)-4-[(1E,3E,5Z)-3-methylocta-1,3,5-trienyl]benzene?
The IUPAC name of 1-(4,4-dimethylpentan-2-yl)-4-[(1E,3E,5Z)-3-methylocta-1,3,5-trienyl]benzene (CID 144855875) is 1-(4,4-dimethylpentan-2-yl)-4-[(1E,3E,5Z)-3-methylocta-1,3,5-trienyl]benzene.
What is the SMILES notation for 1-(4,4-dimethylpentan-2-yl)-4-[(1E,3E,5Z)-3-methylocta-1,3,5-trienyl]benzene?
The canonical SMILES for 1-(4,4-dimethylpentan-2-yl)-4-[(1E,3E,5Z)-3-methylocta-1,3,5-trienyl]benzene is CC/C=C\C=C(C)\C=C\c1ccc(C(C)CC(C)(C)C)cc1.
What is the InChIKey of 1-(4,4-dimethylpentan-2-yl)-4-[(1E,3E,5Z)-3-methylocta-1,3,5-trienyl]benzene?
The InChIKey is QQBTUOHGOTTYRX-RRLOREPMSA-N. The full InChI is InChI=1S/C22H32/c1-7-8-9-10-18(2)11-12-20-13-15-21(16-14-20)19(3)17-22(4,5)6/h8-16,19H,7,17H2,1-6H3/b9-8-,12-11+,18-10+.
What are the key properties of 1-(4,4-dimethylpentan-2-yl)-4-[(1E,3E,5Z)-3-methylocta-1,3,5-trienyl]benzene?
1-(4,4-dimethylpentan-2-yl)-4-[(1E,3E,5Z)-3-methylocta-1,3,5-trienyl]benzene has a molecular weight of 296.50 g/mol, XLogP of 7.15, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethylpentan-2-yl)-4-[(1E,3E,5Z)-3-methylocta-1,3,5-trienyl]benzene is sourced from PubChem (CID 144855875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).