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

C13H16O — CID 83941962

IUPAC1-but-3-ynyl-2-methoxy-3,5-dimethylbenzene
SMILESC#CCCc1cc(C)cc(C)c1OC
InChIInChI=1S/C13H16O/c1-5-6-7-12-9-10(2)8-11(3)13(12)14-4/h1,8-9H,6-7H2,2-4H3
InChIKeyZYTOBAZMPCODEL-UHFFFAOYSA-N
MW188.27 g/mol
LogP2.88
Rot. Bonds3

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

1-but-3-ynyl-2-methoxy-3,5-dimethylbenzene (PubChem CID 83941962) has the molecular formula C13H16O and a molecular weight of 188.27 g/mol. Its IUPAC name is 1-but-3-ynyl-2-methoxy-3,5-dimethylbenzene.

Molecular Properties

Compound Name1-but-3-ynyl-2-methoxy-3,5-dimethylbenzene
PubChem CID83941962
Molecular FormulaC13H16O
Molecular Weight188.27 g/mol
Exact Mass188.12
IUPAC Name1-but-3-ynyl-2-methoxy-3,5-dimethylbenzene
SMILESC#CCCc1cc(C)cc(C)c1OC
InChIInChI=1S/C13H16O/c1-5-6-7-12-9-10(2)8-11(3)13(12)14-4/h1,8-9H,6-7H2,2-4H3
InChIKeyZYTOBAZMPCODEL-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

2-methoxy-1,5-dimethyl-3-(2-methylbut-3-ynyl)benzene
CID 83941963
4-(2-methoxy-3,5-dimethylphenyl)butan-1-amine
CID 82255348
2-but-3-ynyl-1-methoxy-4-methylbenzene
CID 82363112
ethane;1-ethyl-2-methoxy-3,5-dimethylbenzene
CID 169219679
2-[2-(2-methoxy-3,5-dimethylphenyl)ethylamino]-2-oxoacetic acid
CID 115141461
N-ethyl-3-(2-methoxy-3,5-dimethylphenyl)propan-1-amine
CID 98014326
N'-[2-(2-methoxy-3,5-dimethylphenyl)ethyl]ethane-1,2-diamine
CID 115195427
N'-[2-(2-methoxy-3,5-dimethylphenyl)ethyl]-N'-methylmethanediamine
CID 115226227
2-(2-methoxy-3,5-dimethylphenyl)-N-(methoxymethyl)-N-methylethanamine
CID 115259034
N-(2-chloroethyl)-2-(2-methoxy-3,5-dimethylphenyl)ethanamine
CID 115215064
ethane;2-methoxy-1,3,5-trimethylbenzene
CID 142174927
N'-[2-(2-methoxy-3,5-dimethylphenyl)ethyl]-N-methylbutane-1,4-diamine
CID 115202127

Frequently Asked Questions

What is the IUPAC name of 1-but-3-ynyl-2-methoxy-3,5-dimethylbenzene?
The IUPAC name of 1-but-3-ynyl-2-methoxy-3,5-dimethylbenzene (CID 83941962) is 1-but-3-ynyl-2-methoxy-3,5-dimethylbenzene.
What is the SMILES notation for 1-but-3-ynyl-2-methoxy-3,5-dimethylbenzene?
The canonical SMILES for 1-but-3-ynyl-2-methoxy-3,5-dimethylbenzene is C#CCCc1cc(C)cc(C)c1OC.
What is the InChIKey of 1-but-3-ynyl-2-methoxy-3,5-dimethylbenzene?
The InChIKey is ZYTOBAZMPCODEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O/c1-5-6-7-12-9-10(2)8-11(3)13(12)14-4/h1,8-9H,6-7H2,2-4H3.
What are the key properties of 1-but-3-ynyl-2-methoxy-3,5-dimethylbenzene?
1-but-3-ynyl-2-methoxy-3,5-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 1-but-3-ynyl-2-methoxy-3,5-dimethylbenzene is sourced from PubChem (CID 83941962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).