(2-deuterio-4-methylpent-3-enyl)benzene

C12H16 — CID 84820233

IUPAC(2-deuterio-4-methylpent-3-enyl)benzene
SMILES[2H]C(C=C(C)C)Cc1ccccc1
InChIInChI=1S/C12H16/c1-11(2)7-6-10-12-8-4-3-5-9-12/h3-5,7-9H,6,10H2,1-2H3/i6D
InChIKeyBQSTVJJQKIGSLL-RAMDWTOOSA-N
MW161.27 g/mol
LogP3.59
Rot. Bonds3

About (2-deuterio-4-methylpent-3-enyl)benzene

(2-deuterio-4-methylpent-3-enyl)benzene (PubChem CID 84820233) has the molecular formula C12H16 and a molecular weight of 161.27 g/mol. Its IUPAC name is (2-deuterio-4-methylpent-3-enyl)benzene.

Molecular Properties

Compound Name(2-deuterio-4-methylpent-3-enyl)benzene
PubChem CID84820233
Molecular FormulaC12H16
Molecular Weight161.27 g/mol
Exact Mass161.13
IUPAC Name(2-deuterio-4-methylpent-3-enyl)benzene
SMILES[2H]C(C=C(C)C)Cc1ccccc1
InChIInChI=1S/C12H16/c1-11(2)7-6-10-12-8-4-3-5-9-12/h3-5,7-9H,6,10H2,1-2H3/i6D
InChIKeyBQSTVJJQKIGSLL-RAMDWTOOSA-N
XLogP3.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.27
LogP ≤ 53.59
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

1,1-dideuterio-2-phenyl(113C)ethanol
CID 10419181
3-methyl-N-(4-phenylbutyl)but-2-en-1-amine
CID 106546944
4-chloropent-3-enylbenzene
CID 71383765
(3-methyl-6-phenylhex-3-enyl)benzene
CID 175487597
benzyl(3-methylbut-2-enyl)phosphane
CID 67468071
benzene;2-phenylethylbenzene
CID 18982764
benzyl(3-methylbut-2-enyl)azanium bromide
CID 88642213
N-benzyl-3-methylbut-2-en-1-amine;hydrobromide
CID 173401181
[(E)-4,5-dimethylhex-3-enyl]benzene
CID 14959713
benzyl-dimethyl-(3-methylbut-2-enyl)silane
CID 86181978
ethylbenzene;2-methylbut-2-ene
CID 145143829
ethane;methane;2-phenylethylbenzene
CID 158652330

Frequently Asked Questions

What is the IUPAC name of (2-deuterio-4-methylpent-3-enyl)benzene?
The IUPAC name of (2-deuterio-4-methylpent-3-enyl)benzene (CID 84820233) is (2-deuterio-4-methylpent-3-enyl)benzene.
What is the SMILES notation for (2-deuterio-4-methylpent-3-enyl)benzene?
The canonical SMILES for (2-deuterio-4-methylpent-3-enyl)benzene is [2H]C(C=C(C)C)Cc1ccccc1.
What is the InChIKey of (2-deuterio-4-methylpent-3-enyl)benzene?
The InChIKey is BQSTVJJQKIGSLL-RAMDWTOOSA-N. The full InChI is InChI=1S/C12H16/c1-11(2)7-6-10-12-8-4-3-5-9-12/h3-5,7-9H,6,10H2,1-2H3/i6D.
What are the key properties of (2-deuterio-4-methylpent-3-enyl)benzene?
(2-deuterio-4-methylpent-3-enyl)benzene has a molecular weight of 161.27 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2-deuterio-4-methylpent-3-enyl)benzene is sourced from PubChem (CID 84820233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).