1-ethynyl-2-(2-methylprop-2-enoxy)benzene

C12H12O — CID 11789677

IUPAC1-ethynyl-2-(2-methylprop-2-enoxy)benzene
SMILESC#Cc1ccccc1OCC(=C)C
InChIInChI=1S/C12H12O/c1-4-11-7-5-6-8-12(11)13-9-10(2)3/h1,5-8H,2,9H2,3H3
InChIKeyFDHPQPAFYPLFFB-UHFFFAOYSA-N
MW172.23 g/mol
LogP2.62
Rot. Bonds3

About 1-ethynyl-2-(2-methylprop-2-enoxy)benzene

1-ethynyl-2-(2-methylprop-2-enoxy)benzene (PubChem CID 11789677) has the molecular formula C12H12O and a molecular weight of 172.23 g/mol. Its IUPAC name is 1-ethynyl-2-(2-methylprop-2-enoxy)benzene.

Molecular Properties

Compound Name1-ethynyl-2-(2-methylprop-2-enoxy)benzene
PubChem CID11789677
Molecular FormulaC12H12O
Molecular Weight172.23 g/mol
Exact Mass172.09
IUPAC Name1-ethynyl-2-(2-methylprop-2-enoxy)benzene
SMILESC#Cc1ccccc1OCC(=C)C
InChIInChI=1S/C12H12O/c1-4-11-7-5-6-8-12(11)13-9-10(2)3/h1,5-8H,2,9H2,3H3
InChIKeyFDHPQPAFYPLFFB-UHFFFAOYSA-N
XLogP2.62
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-ethynyl-2-(2-methylprop-2-enoxy)benzene 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

1,2-bis(2-methylprop-2-enoxy)benzene
CID 10878622
1-methyl-2-(2-methylprop-2-enoxy)benzene
CID 4157656
2-[2-(2-methylprop-2-enoxy)phenyl]propan-2-amine
CID 117294143
1-(2-methylprop-2-enoxy)-2-phenylbenzene
CID 70267118
2-methyl-1-[2-(2-methylprop-2-enoxy)phenyl]buta-2,3-dien-1-ol
CID 72792519
N-[[2-(2-methylprop-2-enoxy)phenyl]methyl]ethanamine
CID 54849925
2-fluoro-1-methyl-3-(2-methylprop-2-enoxy)benzene
CID 103988421
(1R)-1-[2-(2-methylprop-2-enoxy)phenyl]propan-1-amine
CID 63366086
N-[[2-(2-methylprop-2-enoxy)phenyl]methyl]propan-2-amine
CID 54850060
(1S)-1-[2-(2-methylprop-2-enoxy)phenyl]propan-1-amine
CID 78933036
N-methoxy-1-[2-(2-methylprop-2-enoxy)phenyl]methanamine
CID 117296323
sodium 2-(2-methylprop-2-enoxy)benzenesulfonate
CID 23690904

Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-2-(2-methylprop-2-enoxy)benzene?
The IUPAC name of 1-ethynyl-2-(2-methylprop-2-enoxy)benzene (CID 11789677) is 1-ethynyl-2-(2-methylprop-2-enoxy)benzene.
What is the SMILES notation for 1-ethynyl-2-(2-methylprop-2-enoxy)benzene?
The canonical SMILES for 1-ethynyl-2-(2-methylprop-2-enoxy)benzene is C#Cc1ccccc1OCC(=C)C.
What is the InChIKey of 1-ethynyl-2-(2-methylprop-2-enoxy)benzene?
The InChIKey is FDHPQPAFYPLFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O/c1-4-11-7-5-6-8-12(11)13-9-10(2)3/h1,5-8H,2,9H2,3H3.
What are the key properties of 1-ethynyl-2-(2-methylprop-2-enoxy)benzene?
1-ethynyl-2-(2-methylprop-2-enoxy)benzene has a molecular weight of 172.23 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-2-(2-methylprop-2-enoxy)benzene is sourced from PubChem (CID 11789677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).