2-[3-(3-methylphenyl)propyl]oxirane

C12H16O — CID 10931973

IUPAC2-[3-(3-methylphenyl)propyl]oxirane
SMILESCc1cccc(CCCC2CO2)c1
InChIInChI=1S/C12H16O/c1-10-4-2-5-11(8-10)6-3-7-12-9-13-12/h2,4-5,8,12H,3,6-7,9H2,1H3
InChIKeyAHSAVZCUPPDNHO-UHFFFAOYSA-N
MW176.26 g/mol
LogP2.72
Rot. Bonds4

About 2-[3-(3-methylphenyl)propyl]oxirane

2-[3-(3-methylphenyl)propyl]oxirane (PubChem CID 10931973) has the molecular formula C12H16O and a molecular weight of 176.26 g/mol. Its IUPAC name is 2-[3-(3-methylphenyl)propyl]oxirane.

Molecular Properties

Compound Name2-[3-(3-methylphenyl)propyl]oxirane
PubChem CID10931973
Molecular FormulaC12H16O
Molecular Weight176.26 g/mol
Exact Mass176.12
IUPAC Name2-[3-(3-methylphenyl)propyl]oxirane
SMILESCc1cccc(CCCC2CO2)c1
InChIInChI=1S/C12H16O/c1-10-4-2-5-11(8-10)6-3-7-12-9-13-12/h2,4-5,8,12H,3,6-7,9H2,1H3
InChIKeyAHSAVZCUPPDNHO-UHFFFAOYSA-N
XLogP2.72
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-[3-(3-methylphenyl)propyl]oxirane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methyl-3-[8-(3-methylphenyl)octyl]benzene
CID 22920080
N-[2-(3-methylphenyl)ethyl]-3-(oxolan-2-yl)propan-1-amine
CID 65163255
3-(3-methylphenyl)propan-1-amine
CID 12666388
ethane;1-methyl-3-pentylbenzene
CID 143267779
1-butyl-3-methylbenzene;ethane;propane
CID 142068173
2-[2-(3-chlorophenyl)ethyl]oxirane
CID 22123721
1-methyl-2-[2-(3-methylphenyl)ethyl]benzene
CID 13419836
ethane;4-(3-methylphenyl)butan-1-amine
CID 142116258
2,4-dimethyl-1-[2-(3-methylphenyl)ethyl]benzene
CID 165145096
2-methyl-5-[2-(3-methylphenyl)ethyl]aniline
CID 143291717
N-[3-(3-methylphenyl)propyl]cyclobutanamine
CID 22492849
1-(3-methylphenyl)-3-(oxiran-2-yl)propan-1-ol
CID 165440568

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methylphenyl)propyl]oxirane?
The IUPAC name of 2-[3-(3-methylphenyl)propyl]oxirane (CID 10931973) is 2-[3-(3-methylphenyl)propyl]oxirane.
What is the SMILES notation for 2-[3-(3-methylphenyl)propyl]oxirane?
The canonical SMILES for 2-[3-(3-methylphenyl)propyl]oxirane is Cc1cccc(CCCC2CO2)c1.
What is the InChIKey of 2-[3-(3-methylphenyl)propyl]oxirane?
The InChIKey is AHSAVZCUPPDNHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O/c1-10-4-2-5-11(8-10)6-3-7-12-9-13-12/h2,4-5,8,12H,3,6-7,9H2,1H3.
What are the key properties of 2-[3-(3-methylphenyl)propyl]oxirane?
2-[3-(3-methylphenyl)propyl]oxirane has a molecular weight of 176.26 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methylphenyl)propyl]oxirane is sourced from PubChem (CID 10931973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).