4,4-dimethoxy-3-(3-methylbut-3-en-1-ynyl)cyclohexa-2,5-dien-1-one

C13H14O3 — CID 53343687

IUPAC4,4-dimethoxy-3-(3-methylbut-3-en-1-ynyl)cyclohexa-2,5-dien-1-one
SMILESC=C(C)C#CC1=CC(=O)C=CC1(OC)OC
InChIInChI=1S/C13H14O3/c1-10(2)5-6-11-9-12(14)7-8-13(11,15-3)16-4/h7-9H,1H2,2-4H3
InChIKeyBKALWOJZTFFEHB-UHFFFAOYSA-N
MW218.25 g/mol
LogP1.62
Rot. Bonds2

About 4,4-dimethoxy-3-(3-methylbut-3-en-1-ynyl)cyclohexa-2,5-dien-1-one

4,4-dimethoxy-3-(3-methylbut-3-en-1-ynyl)cyclohexa-2,5-dien-1-one (PubChem CID 53343687) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 4,4-dimethoxy-3-(3-methylbut-3-en-1-ynyl)cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4,4-dimethoxy-3-(3-methylbut-3-en-1-ynyl)cyclohexa-2,5-dien-1-one
PubChem CID53343687
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name4,4-dimethoxy-3-(3-methylbut-3-en-1-ynyl)cyclohexa-2,5-dien-1-one
SMILESC=C(C)C#CC1=CC(=O)C=CC1(OC)OC
InChIInChI=1S/C13H14O3/c1-10(2)5-6-11-9-12(14)7-8-13(11,15-3)16-4/h7-9H,1H2,2-4H3
InChIKeyBKALWOJZTFFEHB-UHFFFAOYSA-N
XLogP1.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 51.62
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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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethoxy-3-(3-methylbut-3-en-1-ynyl)cyclohexa-2,5-dien-1-one?
The IUPAC name of 4,4-dimethoxy-3-(3-methylbut-3-en-1-ynyl)cyclohexa-2,5-dien-1-one (CID 53343687) is 4,4-dimethoxy-3-(3-methylbut-3-en-1-ynyl)cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4,4-dimethoxy-3-(3-methylbut-3-en-1-ynyl)cyclohexa-2,5-dien-1-one?
The canonical SMILES for 4,4-dimethoxy-3-(3-methylbut-3-en-1-ynyl)cyclohexa-2,5-dien-1-one is C=C(C)C#CC1=CC(=O)C=CC1(OC)OC.
What is the InChIKey of 4,4-dimethoxy-3-(3-methylbut-3-en-1-ynyl)cyclohexa-2,5-dien-1-one?
The InChIKey is BKALWOJZTFFEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-10(2)5-6-11-9-12(14)7-8-13(11,15-3)16-4/h7-9H,1H2,2-4H3.
What are the key properties of 4,4-dimethoxy-3-(3-methylbut-3-en-1-ynyl)cyclohexa-2,5-dien-1-one?
4,4-dimethoxy-3-(3-methylbut-3-en-1-ynyl)cyclohexa-2,5-dien-1-one has a molecular weight of 218.25 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethoxy-3-(3-methylbut-3-en-1-ynyl)cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 53343687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).