1-methyl-3-[(3S)-pent-1-en-3-yl]benzene

C12H16 — CID 177475043

IUPAC1-methyl-3-[(3S)-pent-1-en-3-yl]benzene
SMILESC=C[C@H](CC)c1cccc(C)c1
InChIInChI=1S/C12H16/c1-4-11(5-2)12-8-6-7-10(3)9-12/h4,6-9,11H,1,5H2,2-3H3/t11-/m1/s1
InChIKeyRKJBFVYPICTCKT-LLVKDONJSA-N
MW160.26 g/mol
LogP3.67
Rot. Bonds3

About 1-methyl-3-[(3S)-pent-1-en-3-yl]benzene

1-methyl-3-[(3S)-pent-1-en-3-yl]benzene (PubChem CID 177475043) has the molecular formula C12H16 and a molecular weight of 160.26 g/mol. Its IUPAC name is 1-methyl-3-[(3S)-pent-1-en-3-yl]benzene.

Molecular Properties

Compound Name1-methyl-3-[(3S)-pent-1-en-3-yl]benzene
PubChem CID177475043
Molecular FormulaC12H16
Molecular Weight160.26 g/mol
Exact Mass160.13
IUPAC Name1-methyl-3-[(3S)-pent-1-en-3-yl]benzene
SMILESC=C[C@H](CC)c1cccc(C)c1
InChIInChI=1S/C12H16/c1-4-11(5-2)12-8-6-7-10(3)9-12/h4,6-9,11H,1,5H2,2-3H3/t11-/m1/s1
InChIKeyRKJBFVYPICTCKT-LLVKDONJSA-N
XLogP3.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.26
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-(3-methylphenyl)but-3-en-1-ol
CID 15936639
1-methyl-3-[1,2,2-tris(3-methylphenyl)ethyl]benzene
CID 117071538
1-methyl-3-[1-[2-(3-methylphenyl)butoxy]butan-2-yl]benzene
CID 139620258
1-amino-1-(3-methylphenyl)but-3-en-2-ol
CID 130062679
CID 142381961
CID 142381961
3-(3-methylphenyl)pentan-1-amine
CID 82074944
3-(3-methylphenyl)pentan-2-ol
CID 130543430
penta-1,4-diene;1,3-xylene
CID 173131413
(1R)-1-(3-methylphenyl)pent-4-en-1-amine;hydrochloride
CID 171209890
1-methyl-3-[6-(2-methylbut-3-en-2-yloxy)hexan-3-yl]benzene
CID 171079024
1-[di(butan-2-yloxy)methyl]-3-methylbenzene
CID 23199715
N-[(1R)-1-(3-methylphenyl)ethyl]but-3-en-1-amine
CID 81361218

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(3S)-pent-1-en-3-yl]benzene?
The IUPAC name of 1-methyl-3-[(3S)-pent-1-en-3-yl]benzene (CID 177475043) is 1-methyl-3-[(3S)-pent-1-en-3-yl]benzene.
What is the SMILES notation for 1-methyl-3-[(3S)-pent-1-en-3-yl]benzene?
The canonical SMILES for 1-methyl-3-[(3S)-pent-1-en-3-yl]benzene is C=C[C@H](CC)c1cccc(C)c1.
What is the InChIKey of 1-methyl-3-[(3S)-pent-1-en-3-yl]benzene?
The InChIKey is RKJBFVYPICTCKT-LLVKDONJSA-N. The full InChI is InChI=1S/C12H16/c1-4-11(5-2)12-8-6-7-10(3)9-12/h4,6-9,11H,1,5H2,2-3H3/t11-/m1/s1.
What are the key properties of 1-methyl-3-[(3S)-pent-1-en-3-yl]benzene?
1-methyl-3-[(3S)-pent-1-en-3-yl]benzene has a molecular weight of 160.26 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(3S)-pent-1-en-3-yl]benzene is sourced from PubChem (CID 177475043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).