3,3-dimethoxybut-1-ynylbenzene

C12H14O2 — CID 14492597

IUPAC3,3-dimethoxybut-1-ynylbenzene
SMILESCOC(C)(C#Cc1ccccc1)OC
InChIInChI=1S/C12H14O2/c1-12(13-2,14-3)10-9-11-7-5-4-6-8-11/h4-8H,1-3H3
InChIKeyULCPOAPWVOWJOF-UHFFFAOYSA-N
MW190.24 g/mol
LogP2.05
Rot. Bonds2

About 3,3-dimethoxybut-1-ynylbenzene

3,3-dimethoxybut-1-ynylbenzene (PubChem CID 14492597) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is 3,3-dimethoxybut-1-ynylbenzene.

Molecular Properties

Compound Name3,3-dimethoxybut-1-ynylbenzene
PubChem CID14492597
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Name3,3-dimethoxybut-1-ynylbenzene
SMILESCOC(C)(C#Cc1ccccc1)OC
InChIInChI=1S/C12H14O2/c1-12(13-2,14-3)10-9-11-7-5-4-6-8-11/h4-8H,1-3H3
InChIKeyULCPOAPWVOWJOF-UHFFFAOYSA-N
XLogP2.05
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-methoxy-3-methyl-5-phenylpent-4-ynal
CID 11424218
(3S)-3-methoxy-3-methyl-5-phenylpent-4-ynal
CID 101198634
2,4-diphenylbut-3-yn-2-ylbenzene
CID 13072781
2-amino-4-phenylbut-3-yn-2-ol
CID 143801475
[(E)-5-methoxy-5-methylhex-3-en-1-ynyl]benzene
CID 102281990
bis(2,4-diphenylbut-3-yn-2-ol);platinum
CID 11061246
3-methyl-1-phenylpent-1-yn-3-amine
CID 127003696
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
(2R)-2-(2-bromophenyl)-4-phenylbut-3-yn-2-ol
CID 11289604
1,2,3-trimethoxy-4-(2-methyl-4-phenylbut-3-yn-2-yl)benzene
CID 46856212
methylsulfanylmethane;2-phenylethynylbenzene
CID 166709013
2-cyclopenta-2,4-dien-1-yl-4-phenylbut-3-yn-2-ol
CID 12977900

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethoxybut-1-ynylbenzene?
The IUPAC name of 3,3-dimethoxybut-1-ynylbenzene (CID 14492597) is 3,3-dimethoxybut-1-ynylbenzene.
What is the SMILES notation for 3,3-dimethoxybut-1-ynylbenzene?
The canonical SMILES for 3,3-dimethoxybut-1-ynylbenzene is COC(C)(C#Cc1ccccc1)OC.
What is the InChIKey of 3,3-dimethoxybut-1-ynylbenzene?
The InChIKey is ULCPOAPWVOWJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2/c1-12(13-2,14-3)10-9-11-7-5-4-6-8-11/h4-8H,1-3H3.
What are the key properties of 3,3-dimethoxybut-1-ynylbenzene?
3,3-dimethoxybut-1-ynylbenzene has a molecular weight of 190.24 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethoxybut-1-ynylbenzene is sourced from PubChem (CID 14492597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).