3,4-dimethoxy-2,5-dimethyl-6-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-one

C15H22O3 — CID 163621042

IUPAC3,4-dimethoxy-2,5-dimethyl-6-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-one
SMILESCOC1=C(C)C(=O)C(CC=C(C)C)=C(C)C1OC
InChIInChI=1S/C15H22O3/c1-9(2)7-8-12-10(3)14(17-5)15(18-6)11(4)13(12)16/h7,14H,8H2,1-6H3
InChIKeyHOCXHHSRQJEVRN-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.18
Rot. Bonds4

About 3,4-dimethoxy-2,5-dimethyl-6-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-one

3,4-dimethoxy-2,5-dimethyl-6-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-one (PubChem CID 163621042) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 3,4-dimethoxy-2,5-dimethyl-6-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name3,4-dimethoxy-2,5-dimethyl-6-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-one
PubChem CID163621042
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name3,4-dimethoxy-2,5-dimethyl-6-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-one
SMILESCOC1=C(C)C(=O)C(CC=C(C)C)=C(C)C1OC
InChIInChI=1S/C15H22O3/c1-9(2)7-8-12-10(3)14(17-5)15(18-6)11(4)13(12)16/h7,14H,8H2,1-6H3
InChIKeyHOCXHHSRQJEVRN-UHFFFAOYSA-N
XLogP3.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-2,5-dimethyl-6-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-one?
The IUPAC name of 3,4-dimethoxy-2,5-dimethyl-6-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-one (CID 163621042) is 3,4-dimethoxy-2,5-dimethyl-6-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 3,4-dimethoxy-2,5-dimethyl-6-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-one?
The canonical SMILES for 3,4-dimethoxy-2,5-dimethyl-6-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-one is COC1=C(C)C(=O)C(CC=C(C)C)=C(C)C1OC.
What is the InChIKey of 3,4-dimethoxy-2,5-dimethyl-6-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-one?
The InChIKey is HOCXHHSRQJEVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-9(2)7-8-12-10(3)14(17-5)15(18-6)11(4)13(12)16/h7,14H,8H2,1-6H3.
What are the key properties of 3,4-dimethoxy-2,5-dimethyl-6-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-one?
3,4-dimethoxy-2,5-dimethyl-6-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-one has a molecular weight of 250.34 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-2,5-dimethyl-6-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 163621042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).