3,4-dimethylpenta-1,3-diene;ethane;1-ethenyl-4-methylbenzene;4-ethylheptane;1-methyl-2-(4-methylpenta-1,3-dien-2-yl)benzene;toluene

C49H78 — CID 145499887

IUPAC3,4-dimethylpenta-1,3-diene;ethane;1-ethenyl-4-methylbenzene;4-ethylheptane;1-methyl-2-(4-methylpenta-1,3-dien-2-yl)benzene;toluene
SMILESC=C(C=C(C)C)c1ccccc1C.C=CC(C)=C(C)C.C=Cc1ccc(C)cc1.CC.CC.CCCC(CC)CCC.Cc1ccccc1
InChIInChI=1S/C13H16.C9H10.C9H20.C7H8.C7H12.2C2H6/c1-10(2)9-12(4)13-8-6-5-7-11(13)3;1-3-9-6-4-8(2)5-7-9;1-4-7-9(6-3)8-5-2;1-7-5-3-2-4-6-7;1-5-7(4)6(2)3;2*1-2/h5-9H,4H2,1-3H3;3-7H,1H2,2H3;9H,4-8H2,1-3H3;2-6H,1H3;5H,1H2,2-4H3;2*1-2H3
InChIKeyBBUCQXNBUITKLZ-UHFFFAOYSA-N
MW667.16 g/mol
LogP16.80
Rot. Bonds9

About 3,4-dimethylpenta-1,3-diene;ethane;1-ethenyl-4-methylbenzene;4-ethylheptane;1-methyl-2-(4-methylpenta-1,3-dien-2-yl)benzene;toluene

3,4-dimethylpenta-1,3-diene;ethane;1-ethenyl-4-methylbenzene;4-ethylheptane;1-methyl-2-(4-methylpenta-1,3-dien-2-yl)benzene;toluene (PubChem CID 145499887) has the molecular formula C49H78 and a molecular weight of 667.16 g/mol. Its IUPAC name is 3,4-dimethylpenta-1,3-diene;ethane;1-ethenyl-4-methylbenzene;4-ethylheptane;1-methyl-2-(4-methylpenta-1,3-dien-2-yl)benzene;toluene.

Molecular Properties

Compound Name3,4-dimethylpenta-1,3-diene;ethane;1-ethenyl-4-methylbenzene;4-ethylheptane;1-methyl-2-(4-methylpenta-1,3-dien-2-yl)benzene;toluene
PubChem CID145499887
Molecular FormulaC49H78
Molecular Weight667.16 g/mol
Exact Mass666.61
IUPAC Name3,4-dimethylpenta-1,3-diene;ethane;1-ethenyl-4-methylbenzene;4-ethylheptane;1-methyl-2-(4-methylpenta-1,3-dien-2-yl)benzene;toluene
SMILESC=C(C=C(C)C)c1ccccc1C.C=CC(C)=C(C)C.C=Cc1ccc(C)cc1.CC.CC.CCCC(CC)CCC.Cc1ccccc1
InChIInChI=1S/C13H16.C9H10.C9H20.C7H8.C7H12.2C2H6/c1-10(2)9-12(4)13-8-6-5-7-11(13)3;1-3-9-6-4-8(2)5-7-9;1-4-7-9(6-3)8-5-2;1-7-5-3-2-4-6-7;1-5-7(4)6(2)3;2*1-2/h5-9H,4H2,1-3H3;3-7H,1H2,2H3;9H,4-8H2,1-3H3;2-6H,1H3;5H,1H2,2-4H3;2*1-2H3
InChIKeyBBUCQXNBUITKLZ-UHFFFAOYSA-N
XLogP16.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.16
LogP ≤ 516.80
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

1-methyl-2-[(3Z)-4-methylhexa-1,3,5-trien-2-yl]benzene
CID 142567671
1-ethenyl-4-methylbenzene;styrene
CID 159659441
1,4-dimethyl-2-prop-1-en-2-ylbenzene;ethane;3-ethylpentane;2-methylprop-1-ene;propane;1,2-xylene
CID 171512007
butane;2-methylbuta-1,3-diene;styrene
CID 161435264
1-ethenyl-4-methylbenzene;2-methylbuta-1,3-diene;2-methylprop-1-ene
CID 159294849
1,4-dimethyl-2-prop-1-en-2-ylbenzene;bis(1-ethenyl-4-methylbenzene);hexane;bis(3-methylbut-1-ene);bis(octane)
CID 154679400
styrene;1,2-xylene;1,3-xylene;1,4-xylene
CID 160527972
1-[(Z)-3,4-dimethyl-2-(2-methylphenyl)hex-2-enyl]-4-ethenylbenzene;ethane;4-ethyl-1-[(4-methylphenyl)methyl]piperidine;methylcyclopropane
CID 144879965
ethene;1-ethenyl-4-pentylbenzene;1-methyl-2-[(E)-1-(4-methylphenyl)hex-1-en-2-yl]benzene
CID 143205790
ethane;5-ethylhept-1-en-3-one;bis(hex-1-en-3-one);6-hydroxyoct-1-en-3-one;methane;bis(2-methylphenol);propane;styrene;toluene;tetrakis(yttrium)
CID 159903952
anthracene;1-ethenyl-4-methylbenzene
CID 174555561
(2E)-N,2-dimethyl-4-(2-methylphenyl)penta-2,4-dien-1-amine
CID 145429144

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethylpenta-1,3-diene;ethane;1-ethenyl-4-methylbenzene;4-ethylheptane;1-methyl-2-(4-methylpenta-1,3-dien-2-yl)benzene;toluene?
The IUPAC name of 3,4-dimethylpenta-1,3-diene;ethane;1-ethenyl-4-methylbenzene;4-ethylheptane;1-methyl-2-(4-methylpenta-1,3-dien-2-yl)benzene;toluene (CID 145499887) is 3,4-dimethylpenta-1,3-diene;ethane;1-ethenyl-4-methylbenzene;4-ethylheptane;1-methyl-2-(4-methylpenta-1,3-dien-2-yl)benzene;toluene.
What is the SMILES notation for 3,4-dimethylpenta-1,3-diene;ethane;1-ethenyl-4-methylbenzene;4-ethylheptane;1-methyl-2-(4-methylpenta-1,3-dien-2-yl)benzene;toluene?
The canonical SMILES for 3,4-dimethylpenta-1,3-diene;ethane;1-ethenyl-4-methylbenzene;4-ethylheptane;1-methyl-2-(4-methylpenta-1,3-dien-2-yl)benzene;toluene is C=C(C=C(C)C)c1ccccc1C.C=CC(C)=C(C)C.C=Cc1ccc(C)cc1.CC.CC.CCCC(CC)CCC.Cc1ccccc1.
What is the InChIKey of 3,4-dimethylpenta-1,3-diene;ethane;1-ethenyl-4-methylbenzene;4-ethylheptane;1-methyl-2-(4-methylpenta-1,3-dien-2-yl)benzene;toluene?
The InChIKey is BBUCQXNBUITKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16.C9H10.C9H20.C7H8.C7H12.2C2H6/c1-10(2)9-12(4)13-8-6-5-7-11(13)3;1-3-9-6-4-8(2)5-7-9;1-4-7-9(6-3)8-5-2;1-7-5-3-2-4-6-7;1-5-7(4)6(2)3;2*1-2/h5-9H,4H2,1-3H3;3-7H,1H2,2H3;9H,4-8H2,1-3H3;2-6H,1H3;5H,1H2,2-4H3;2*1-2H3.
What are the key properties of 3,4-dimethylpenta-1,3-diene;ethane;1-ethenyl-4-methylbenzene;4-ethylheptane;1-methyl-2-(4-methylpenta-1,3-dien-2-yl)benzene;toluene?
3,4-dimethylpenta-1,3-diene;ethane;1-ethenyl-4-methylbenzene;4-ethylheptane;1-methyl-2-(4-methylpenta-1,3-dien-2-yl)benzene;toluene has a molecular weight of 667.16 g/mol, XLogP of 16.80, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethylpenta-1,3-diene;ethane;1-ethenyl-4-methylbenzene;4-ethylheptane;1-methyl-2-(4-methylpenta-1,3-dien-2-yl)benzene;toluene is sourced from PubChem (CID 145499887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).