3-but-3-en-1-ynyl-4,4-dimethoxycyclohexa-2,5-dien-1-one

C12H12O3 — CID 53342924

IUPAC3-but-3-en-1-ynyl-4,4-dimethoxycyclohexa-2,5-dien-1-one
SMILESC=CC#CC1=CC(=O)C=CC1(OC)OC
InChIInChI=1S/C12H12O3/c1-4-5-6-10-9-11(13)7-8-12(10,14-2)15-3/h4,7-9H,1H2,2-3H3
InChIKeyKWSLRFCWZBSULS-UHFFFAOYSA-N
MW204.22 g/mol
LogP1.23
Rot. Bonds2

About 3-but-3-en-1-ynyl-4,4-dimethoxycyclohexa-2,5-dien-1-one

3-but-3-en-1-ynyl-4,4-dimethoxycyclohexa-2,5-dien-1-one (PubChem CID 53342924) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is 3-but-3-en-1-ynyl-4,4-dimethoxycyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name3-but-3-en-1-ynyl-4,4-dimethoxycyclohexa-2,5-dien-1-one
PubChem CID53342924
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Name3-but-3-en-1-ynyl-4,4-dimethoxycyclohexa-2,5-dien-1-one
SMILESC=CC#CC1=CC(=O)C=CC1(OC)OC
InChIInChI=1S/C12H12O3/c1-4-5-6-10-9-11(13)7-8-12(10,14-2)15-3/h4,7-9H,1H2,2-3H3
InChIKeyKWSLRFCWZBSULS-UHFFFAOYSA-N
XLogP1.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

4,4-Dimethoxy-2,5-cyclohexadien-1-one
CID 394648
2,5-Cyclohexadien-1-one, 4,4-dimethoxy-3-methyl-
CID 586404
4,4-Dimethoxy-3,5-dimethylcyclohexa-2,5-dien-1-one
CID 14004245
2-Fluoro-4,4-dimethoxy-3-methylcyclohexa-2,5-dien-1-one
CID 125486139
4,4-Dimethoxy-2-methylcyclohexa-2,5-dien-1-one
CID 12488286
2,5-Cyclohexadien-1-one, 4,4-dimethoxy-2,3-dimethyl-
CID 11275394
4,4-Dimethoxy-3-(3-methylbut-3-en-1-ynyl)cyclohexa-2,5-dien-1-one
CID 53343687
3-Fluoro-4,4-dimethoxy-2-methylcyclohexa-2,5-dien-1-one
CID 125490329
5,5-Dimethoxyhex-3-en-2-one
CID 176155640
2-Ethyl-4,4-dimethoxycyclohexa-2,5-dien-1-one
CID 11052275
4,4-Bis(trideuteriomethoxy)cyclohexa-2,5-dien-1-one
CID 12384255
4,4-Dimethoxy-2,6-dimethylcyclohexa-2,5-dien-1-one
CID 14465970

Frequently Asked Questions

What is the IUPAC name of 3-but-3-en-1-ynyl-4,4-dimethoxycyclohexa-2,5-dien-1-one?
The IUPAC name of 3-but-3-en-1-ynyl-4,4-dimethoxycyclohexa-2,5-dien-1-one (CID 53342924) is 3-but-3-en-1-ynyl-4,4-dimethoxycyclohexa-2,5-dien-1-one.
What is the SMILES notation for 3-but-3-en-1-ynyl-4,4-dimethoxycyclohexa-2,5-dien-1-one?
The canonical SMILES for 3-but-3-en-1-ynyl-4,4-dimethoxycyclohexa-2,5-dien-1-one is C=CC#CC1=CC(=O)C=CC1(OC)OC.
What is the InChIKey of 3-but-3-en-1-ynyl-4,4-dimethoxycyclohexa-2,5-dien-1-one?
The InChIKey is KWSLRFCWZBSULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c1-4-5-6-10-9-11(13)7-8-12(10,14-2)15-3/h4,7-9H,1H2,2-3H3.
What are the key properties of 3-but-3-en-1-ynyl-4,4-dimethoxycyclohexa-2,5-dien-1-one?
3-but-3-en-1-ynyl-4,4-dimethoxycyclohexa-2,5-dien-1-one has a molecular weight of 204.22 g/mol, XLogP of 1.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-en-1-ynyl-4,4-dimethoxycyclohexa-2,5-dien-1-one is sourced from PubChem (CID 53342924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).