1-methoxy-3-methyl-5-prop-2-ynylbenzene

C11H12O — CID 21060199

IUPAC1-methoxy-3-methyl-5-prop-2-ynylbenzene
SMILESC#CCc1cc(C)cc(OC)c1
InChIInChI=1S/C11H12O/c1-4-5-10-6-9(2)7-11(8-10)12-3/h1,6-8H,5H2,2-3H3
InChIKeyAWHVBXKOWVCCKZ-UHFFFAOYSA-N
MW160.22 g/mol
LogP2.18
Rot. Bonds2

About 1-methoxy-3-methyl-5-prop-2-ynylbenzene

1-methoxy-3-methyl-5-prop-2-ynylbenzene (PubChem CID 21060199) has the molecular formula C11H12O and a molecular weight of 160.22 g/mol. Its IUPAC name is 1-methoxy-3-methyl-5-prop-2-ynylbenzene.

Molecular Properties

Compound Name1-methoxy-3-methyl-5-prop-2-ynylbenzene
PubChem CID21060199
Molecular FormulaC11H12O
Molecular Weight160.22 g/mol
Exact Mass160.09
IUPAC Name1-methoxy-3-methyl-5-prop-2-ynylbenzene
SMILESC#CCc1cc(C)cc(OC)c1
InChIInChI=1S/C11H12O/c1-4-5-10-6-9(2)7-11(8-10)12-3/h1,6-8H,5H2,2-3H3
InChIKeyAWHVBXKOWVCCKZ-UHFFFAOYSA-N
XLogP2.18
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.22
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-methoxy-3-methyl-5-prop-2-ynylbenzene 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-methoxy-4-prop-2-ynylbenzene
CID 10773115
1-methoxy-3-(2-methoxyethyl)-5-methylbenzene
CID 91216321
1-(2-bromoethyl)-3-methoxy-5-methylbenzene
CID 174367623
ethane;1-methoxy-3-methyl-5-propylbenzene;propane
CID 176999731
1,3-dimethoxy-5-methylbenzene;methane
CID 142906999
1-methoxy-3,5-dimethylbenzene;sulfane
CID 175727345
1-methoxy-3-methyl-5-(3-methylbutyl)benzene
CID 123700124
O-[2-(3-methoxy-5-methylphenyl)ethyl]hydroxylamine
CID 117278815
2-[3-(cyanomethyl)-5-methoxyphenyl]acetonitrile
CID 19746279
2-but-3-ynyl-5-methoxy-1,3-dimethylbenzene
CID 83940116
1,3-dimethoxy-5-non-8-ynylbenzene
CID 10978220
ethane;1-[(3-methoxy-5-methylphenyl)methyl]-4-methylpiperazine
CID 144655249

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-3-methyl-5-prop-2-ynylbenzene?
The IUPAC name of 1-methoxy-3-methyl-5-prop-2-ynylbenzene (CID 21060199) is 1-methoxy-3-methyl-5-prop-2-ynylbenzene.
What is the SMILES notation for 1-methoxy-3-methyl-5-prop-2-ynylbenzene?
The canonical SMILES for 1-methoxy-3-methyl-5-prop-2-ynylbenzene is C#CCc1cc(C)cc(OC)c1.
What is the InChIKey of 1-methoxy-3-methyl-5-prop-2-ynylbenzene?
The InChIKey is AWHVBXKOWVCCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O/c1-4-5-10-6-9(2)7-11(8-10)12-3/h1,6-8H,5H2,2-3H3.
What are the key properties of 1-methoxy-3-methyl-5-prop-2-ynylbenzene?
1-methoxy-3-methyl-5-prop-2-ynylbenzene has a molecular weight of 160.22 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3-methyl-5-prop-2-ynylbenzene is sourced from PubChem (CID 21060199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).