1-methoxy-2-pent-4-yn-2-ylbenzene

C12H14O — CID 83929027

IUPAC1-methoxy-2-pent-4-yn-2-ylbenzene
SMILESC#CCC(C)c1ccccc1OC
InChIInChI=1S/C12H14O/c1-4-7-10(2)11-8-5-6-9-12(11)13-3/h1,5-6,8-10H,7H2,2-3H3
InChIKeyXSTNZJMQJZOPET-UHFFFAOYSA-N
MW174.24 g/mol
LogP2.82
Rot. Bonds3

About 1-methoxy-2-pent-4-yn-2-ylbenzene

1-methoxy-2-pent-4-yn-2-ylbenzene (PubChem CID 83929027) has the molecular formula C12H14O and a molecular weight of 174.24 g/mol. Its IUPAC name is 1-methoxy-2-pent-4-yn-2-ylbenzene.

Molecular Properties

Compound Name1-methoxy-2-pent-4-yn-2-ylbenzene
PubChem CID83929027
Molecular FormulaC12H14O
Molecular Weight174.24 g/mol
Exact Mass174.10
IUPAC Name1-methoxy-2-pent-4-yn-2-ylbenzene
SMILESC#CCC(C)c1ccccc1OC
InChIInChI=1S/C12H14O/c1-4-7-10(2)11-8-5-6-9-12(11)13-3/h1,5-6,8-10H,7H2,2-3H3
InChIKeyXSTNZJMQJZOPET-UHFFFAOYSA-N
XLogP2.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-methoxy-2-pent-4-yn-2-ylbenzene 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-2,3-dimethyl-4-pent-4-yn-2-ylbenzene
CID 83939698
N-[(1S)-1-(2-methoxyphenyl)ethyl]-N-methylprop-2-yn-1-amine
CID 94407176
2-ethoxy-6-pent-4-yn-2-ylphenol
CID 83930730
1-[(2S,3R)-3-deuteriobutan-2-yl]-2-methoxybenzene
CID 102007298
ethane;1-methoxy-2-propan-2-ylbenzene
CID 144548142
ethane;1-methoxy-2-propan-2-ylbenzene
CID 142030907
1-(2-methoxyphenyl)-3-pent-4-yn-2-ylurea
CID 115662879
1-(2-methoxyphenyl)-N-prop-2-ynylethane-1,2-diamine
CID 65380773
[(3S)-hept-6-yn-3-yl] (3R)-3-(2-methoxyphenyl)butanoate
CID 96542911
N-(2-aminoethyl)-3-(2-methoxyphenyl)butanamide
CID 119382744
(1S)-1-(2-methoxyphenyl)ethanethiol
CID 28974918
[(1S)-1-(2-methoxyphenyl)ethyl]phosphane
CID 130462203

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-2-pent-4-yn-2-ylbenzene?
The IUPAC name of 1-methoxy-2-pent-4-yn-2-ylbenzene (CID 83929027) is 1-methoxy-2-pent-4-yn-2-ylbenzene.
What is the SMILES notation for 1-methoxy-2-pent-4-yn-2-ylbenzene?
The canonical SMILES for 1-methoxy-2-pent-4-yn-2-ylbenzene is C#CCC(C)c1ccccc1OC.
What is the InChIKey of 1-methoxy-2-pent-4-yn-2-ylbenzene?
The InChIKey is XSTNZJMQJZOPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O/c1-4-7-10(2)11-8-5-6-9-12(11)13-3/h1,5-6,8-10H,7H2,2-3H3.
What are the key properties of 1-methoxy-2-pent-4-yn-2-ylbenzene?
1-methoxy-2-pent-4-yn-2-ylbenzene has a molecular weight of 174.24 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-2-pent-4-yn-2-ylbenzene is sourced from PubChem (CID 83929027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).