2,4-dimethoxy-3-methyl-6-methylidenecyclohexa-2,4-dien-1-one

C10H12O3 — CID 54290030

IUPAC2,4-dimethoxy-3-methyl-6-methylidenecyclohexa-2,4-dien-1-one
SMILESC=C1C=C(OC)C(C)=C(OC)C1=O
InChIInChI=1S/C10H12O3/c1-6-5-8(12-3)7(2)10(13-4)9(6)11/h5H,1H2,2-4H3
InChIKeyRWVSXGWNHXZZGZ-UHFFFAOYSA-N
MW180.20 g/mol
LogP1.58
Rot. Bonds2

About 2,4-dimethoxy-3-methyl-6-methylidenecyclohexa-2,4-dien-1-one

2,4-dimethoxy-3-methyl-6-methylidenecyclohexa-2,4-dien-1-one (PubChem CID 54290030) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 2,4-dimethoxy-3-methyl-6-methylidenecyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name2,4-dimethoxy-3-methyl-6-methylidenecyclohexa-2,4-dien-1-one
PubChem CID54290030
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name2,4-dimethoxy-3-methyl-6-methylidenecyclohexa-2,4-dien-1-one
SMILESC=C1C=C(OC)C(C)=C(OC)C1=O
InChIInChI=1S/C10H12O3/c1-6-5-8(12-3)7(2)10(13-4)9(6)11/h5H,1H2,2-4H3
InChIKeyRWVSXGWNHXZZGZ-UHFFFAOYSA-N
XLogP1.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethoxy-3-methyl-6-methylidenecyclohexa-2,4-dien-1-one?
The IUPAC name of 2,4-dimethoxy-3-methyl-6-methylidenecyclohexa-2,4-dien-1-one (CID 54290030) is 2,4-dimethoxy-3-methyl-6-methylidenecyclohexa-2,4-dien-1-one.
What is the SMILES notation for 2,4-dimethoxy-3-methyl-6-methylidenecyclohexa-2,4-dien-1-one?
The canonical SMILES for 2,4-dimethoxy-3-methyl-6-methylidenecyclohexa-2,4-dien-1-one is C=C1C=C(OC)C(C)=C(OC)C1=O.
What is the InChIKey of 2,4-dimethoxy-3-methyl-6-methylidenecyclohexa-2,4-dien-1-one?
The InChIKey is RWVSXGWNHXZZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-6-5-8(12-3)7(2)10(13-4)9(6)11/h5H,1H2,2-4H3.
What are the key properties of 2,4-dimethoxy-3-methyl-6-methylidenecyclohexa-2,4-dien-1-one?
2,4-dimethoxy-3-methyl-6-methylidenecyclohexa-2,4-dien-1-one has a molecular weight of 180.20 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethoxy-3-methyl-6-methylidenecyclohexa-2,4-dien-1-one is sourced from PubChem (CID 54290030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).