1-methyl-4-[4-[(2E)-penta-2,4-dien-2-yl]phenyl]benzene;propane

C21H26 — CID 145212384

IUPAC1-methyl-4-[4-[(2E)-penta-2,4-dien-2-yl]phenyl]benzene;propane
SMILESC=C/C=C(\C)c1ccc(-c2ccc(C)cc2)cc1.CCC
InChIInChI=1S/C18H18.C3H8/c1-4-5-15(3)16-10-12-18(13-11-16)17-8-6-14(2)7-9-17;1-3-2/h4-13H,1H2,2-3H3;3H2,1-2H3/b15-5+;
InChIKeyZVBGJBHAHPBVCH-GBDQXREISA-N
MW278.44 g/mol
LogP6.67
Rot. Bonds3

About 1-methyl-4-[4-[(2E)-penta-2,4-dien-2-yl]phenyl]benzene;propane

1-methyl-4-[4-[(2E)-penta-2,4-dien-2-yl]phenyl]benzene;propane (PubChem CID 145212384) has the molecular formula C21H26 and a molecular weight of 278.44 g/mol. Its IUPAC name is 1-methyl-4-[4-[(2E)-penta-2,4-dien-2-yl]phenyl]benzene;propane.

Molecular Properties

Compound Name1-methyl-4-[4-[(2E)-penta-2,4-dien-2-yl]phenyl]benzene;propane
PubChem CID145212384
Molecular FormulaC21H26
Molecular Weight278.44 g/mol
Exact Mass278.20
IUPAC Name1-methyl-4-[4-[(2E)-penta-2,4-dien-2-yl]phenyl]benzene;propane
SMILESC=C/C=C(\C)c1ccc(-c2ccc(C)cc2)cc1.CCC
InChIInChI=1S/C18H18.C3H8/c1-4-5-15(3)16-10-12-18(13-11-16)17-8-6-14(2)7-9-17;1-3-2/h4-13H,1H2,2-3H3;3H2,1-2H3/b15-5+;
InChIKeyZVBGJBHAHPBVCH-GBDQXREISA-N
XLogP6.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.44
LogP ≤ 56.67
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

ethane;1-methyl-2-(2-methylcyclohexa-1,3-dien-1-yl)benzene;1-methyl-4-[(2E)-penta-2,4-dien-2-yl]benzene;propane
CID 143424051
1-butyl-4-penta-2,4-dien-2-ylbenzene
CID 123525800
butane;1-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylbenzene;1-methyl-4-phenylbenzene
CID 143258113
1-methyl-4-[(2E,4E)-5-phenylhexa-2,4-dien-2-yl]benzene
CID 143180234
1-methyl-4-[(2E,5E)-6-(4-methylphenyl)hepta-2,5-dien-2-yl]benzene
CID 169013280
1-methyl-4-(4-prop-1-en-2-ylphenyl)benzene
CID 20594776
1-[(Z)-but-2-en-2-yl]-4-methylbenzene
CID 58843251
1-but-2-en-2-yl-4-methylbenzene
CID 12583115
2,4-dimethyl-1-[(2Z)-penta-2,4-dien-2-yl]benzene
CID 168947702
2-methyl-5-[(2E)-penta-2,4-dien-2-yl]pyridine
CID 145498149
1-methyl-4-[(3E,5Z)-octa-3,5,7-trien-3-yl]benzene
CID 144661005
1-[(2E,4Z)-hepta-2,4-dien-2-yl]-4-(4-methylphenoxy)benzene
CID 143744934

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[4-[(2E)-penta-2,4-dien-2-yl]phenyl]benzene;propane?
The IUPAC name of 1-methyl-4-[4-[(2E)-penta-2,4-dien-2-yl]phenyl]benzene;propane (CID 145212384) is 1-methyl-4-[4-[(2E)-penta-2,4-dien-2-yl]phenyl]benzene;propane.
What is the SMILES notation for 1-methyl-4-[4-[(2E)-penta-2,4-dien-2-yl]phenyl]benzene;propane?
The canonical SMILES for 1-methyl-4-[4-[(2E)-penta-2,4-dien-2-yl]phenyl]benzene;propane is C=C/C=C(\C)c1ccc(-c2ccc(C)cc2)cc1.CCC.
What is the InChIKey of 1-methyl-4-[4-[(2E)-penta-2,4-dien-2-yl]phenyl]benzene;propane?
The InChIKey is ZVBGJBHAHPBVCH-GBDQXREISA-N. The full InChI is InChI=1S/C18H18.C3H8/c1-4-5-15(3)16-10-12-18(13-11-16)17-8-6-14(2)7-9-17;1-3-2/h4-13H,1H2,2-3H3;3H2,1-2H3/b15-5+;.
What are the key properties of 1-methyl-4-[4-[(2E)-penta-2,4-dien-2-yl]phenyl]benzene;propane?
1-methyl-4-[4-[(2E)-penta-2,4-dien-2-yl]phenyl]benzene;propane has a molecular weight of 278.44 g/mol, XLogP of 6.67, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[4-[(2E)-penta-2,4-dien-2-yl]phenyl]benzene;propane is sourced from PubChem (CID 145212384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).