2-but-3-ynyl-1-methoxy-4-methylbenzene

C12H14O — CID 82363112

IUPAC2-but-3-ynyl-1-methoxy-4-methylbenzene
SMILESC#CCCc1cc(C)ccc1OC
InChIInChI=1S/C12H14O/c1-4-5-6-11-9-10(2)7-8-12(11)13-3/h1,7-9H,5-6H2,2-3H3
InChIKeyJBYFGHFNCGFDBK-UHFFFAOYSA-N
MW174.24 g/mol
LogP2.57
Rot. Bonds3

About 2-but-3-ynyl-1-methoxy-4-methylbenzene

2-but-3-ynyl-1-methoxy-4-methylbenzene (PubChem CID 82363112) has the molecular formula C12H14O and a molecular weight of 174.24 g/mol. Its IUPAC name is 2-but-3-ynyl-1-methoxy-4-methylbenzene.

Molecular Properties

Compound Name2-but-3-ynyl-1-methoxy-4-methylbenzene
PubChem CID82363112
Molecular FormulaC12H14O
Molecular Weight174.24 g/mol
Exact Mass174.10
IUPAC Name2-but-3-ynyl-1-methoxy-4-methylbenzene
SMILESC#CCCc1cc(C)ccc1OC
InChIInChI=1S/C12H14O/c1-4-5-6-11-9-10(2)7-8-12(11)13-3/h1,7-9H,5-6H2,2-3H3
InChIKeyJBYFGHFNCGFDBK-UHFFFAOYSA-N
XLogP2.57
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 ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-but-3-ynyl-2-methoxy-3,5-dimethylbenzene
CID 83941962
(2-methoxy-5-methylphenyl)methyl-trimethylsilane
CID 141465677
(2-but-3-ynoxy-5-methylphenyl)methanamine
CID 63322863
2-[2-(2-methoxy-5-methylphenyl)ethylamino]ethanethiol
CID 115224182
N'-[2-(2-methoxy-5-methylphenyl)ethyl]-N'-methylmethanediamine
CID 115226171
5-(2-methoxy-5-methylphenyl)pentan-2-amine
CID 64505046
N-(hydrazinylmethyl)-2-(2-methoxy-5-methylphenyl)ethanamine
CID 115261072
N-but-3-ynyl-2-methoxy-5-methylbenzenesulfonamide
CID 90537993
4-(2-methoxy-5-methylphenyl)-2,2-dimethylbutanoic acid
CID 65298753
4-amino-1-(2-methoxy-5-methylphenyl)pentan-3-ol
CID 83933089
2-(4-bromo-5-methylhexyl)-1-methoxy-4-methylbenzene
CID 64509437
1-(2-methoxy-5-methylphenyl)-N,4-dimethylpentan-3-amine
CID 55041605

Frequently Asked Questions

What is the IUPAC name of 2-but-3-ynyl-1-methoxy-4-methylbenzene?
The IUPAC name of 2-but-3-ynyl-1-methoxy-4-methylbenzene (CID 82363112) is 2-but-3-ynyl-1-methoxy-4-methylbenzene.
What is the SMILES notation for 2-but-3-ynyl-1-methoxy-4-methylbenzene?
The canonical SMILES for 2-but-3-ynyl-1-methoxy-4-methylbenzene is C#CCCc1cc(C)ccc1OC.
What is the InChIKey of 2-but-3-ynyl-1-methoxy-4-methylbenzene?
The InChIKey is JBYFGHFNCGFDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O/c1-4-5-6-11-9-10(2)7-8-12(11)13-3/h1,7-9H,5-6H2,2-3H3.
What are the key properties of 2-but-3-ynyl-1-methoxy-4-methylbenzene?
2-but-3-ynyl-1-methoxy-4-methylbenzene has a molecular weight of 174.24 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-ynyl-1-methoxy-4-methylbenzene is sourced from PubChem (CID 82363112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).