2-but-3-ynyl-5-methoxy-1,3-dimethylbenzene

C13H16O — CID 83940116

IUPAC2-but-3-ynyl-5-methoxy-1,3-dimethylbenzene
SMILESC#CCCc1c(C)cc(OC)cc1C
InChIInChI=1S/C13H16O/c1-5-6-7-13-10(2)8-12(14-4)9-11(13)3/h1,8-9H,6-7H2,2-4H3
InChIKeyOQNMWKXVRCKJDW-UHFFFAOYSA-N
MW188.27 g/mol
LogP2.88
Rot. Bonds3

About 2-but-3-ynyl-5-methoxy-1,3-dimethylbenzene

2-but-3-ynyl-5-methoxy-1,3-dimethylbenzene (PubChem CID 83940116) has the molecular formula C13H16O and a molecular weight of 188.27 g/mol. Its IUPAC name is 2-but-3-ynyl-5-methoxy-1,3-dimethylbenzene.

Molecular Properties

Compound Name2-but-3-ynyl-5-methoxy-1,3-dimethylbenzene
PubChem CID83940116
Molecular FormulaC13H16O
Molecular Weight188.27 g/mol
Exact Mass188.12
IUPAC Name2-but-3-ynyl-5-methoxy-1,3-dimethylbenzene
SMILESC#CCCc1c(C)cc(OC)cc1C
InChIInChI=1S/C13H16O/c1-5-6-7-13-10(2)8-12(14-4)9-11(13)3/h1,8-9H,6-7H2,2-4H3
InChIKeyOQNMWKXVRCKJDW-UHFFFAOYSA-N
XLogP2.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.88
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

4-(4-methoxy-2,6-dimethylphenyl)butanenitrile
CID 83940113
1-hex-5-ynyl-4-methoxy-2-methylbenzene
CID 86231947
(4-methoxy-2,6-dimethylphenyl)methanamine
CID 82266532
1,3-dimethoxy-5-non-8-ynylbenzene
CID 10978220
1-but-3-ynyl-2-methoxy-3,5-dimethylbenzene
CID 83941962
2-[2-(4-methoxy-2,6-dimethylphenyl)ethyl]-3-methyloxirane
CID 83940139
4-(4-methoxy-2,6-dimethylphenyl)butanethioamide
CID 83940100
1-methoxy-3-methyl-5-prop-2-ynylbenzene
CID 21060199
2-(2,4-dimethoxy-6-methylphenyl)acetonitrile
CID 42638625
1,5-dimethoxy-2-(methoxymethyl)-3-methylbenzene
CID 116932273
2-but-3-ynyl-1-methoxy-4-methylbenzene
CID 82363112
4-amino-1-(4-methoxy-2,6-dimethylphenyl)heptan-3-ol
CID 83940153

Frequently Asked Questions

What is the IUPAC name of 2-but-3-ynyl-5-methoxy-1,3-dimethylbenzene?
The IUPAC name of 2-but-3-ynyl-5-methoxy-1,3-dimethylbenzene (CID 83940116) is 2-but-3-ynyl-5-methoxy-1,3-dimethylbenzene.
What is the SMILES notation for 2-but-3-ynyl-5-methoxy-1,3-dimethylbenzene?
The canonical SMILES for 2-but-3-ynyl-5-methoxy-1,3-dimethylbenzene is C#CCCc1c(C)cc(OC)cc1C.
What is the InChIKey of 2-but-3-ynyl-5-methoxy-1,3-dimethylbenzene?
The InChIKey is OQNMWKXVRCKJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O/c1-5-6-7-13-10(2)8-12(14-4)9-11(13)3/h1,8-9H,6-7H2,2-4H3.
What are the key properties of 2-but-3-ynyl-5-methoxy-1,3-dimethylbenzene?
2-but-3-ynyl-5-methoxy-1,3-dimethylbenzene has a molecular weight of 188.27 g/mol, XLogP of 2.88, 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-5-methoxy-1,3-dimethylbenzene is sourced from PubChem (CID 83940116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).