2,4-dimethoxy-6-methylidene-3-propan-2-ylcyclohexa-2,4-dien-1-one

C12H16O3 — CID 101338429

IUPAC2,4-dimethoxy-6-methylidene-3-propan-2-ylcyclohexa-2,4-dien-1-one
SMILESC=C1C=C(OC)C(C(C)C)=C(OC)C1=O
InChIInChI=1S/C12H16O3/c1-7(2)10-9(14-4)6-8(3)11(13)12(10)15-5/h6-7H,3H2,1-2,4-5H3
InChIKeyJUUWGEUFROZPNF-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.21
Rot. Bonds3

About 2,4-dimethoxy-6-methylidene-3-propan-2-ylcyclohexa-2,4-dien-1-one

2,4-dimethoxy-6-methylidene-3-propan-2-ylcyclohexa-2,4-dien-1-one (PubChem CID 101338429) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 2,4-dimethoxy-6-methylidene-3-propan-2-ylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name2,4-dimethoxy-6-methylidene-3-propan-2-ylcyclohexa-2,4-dien-1-one
PubChem CID101338429
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name2,4-dimethoxy-6-methylidene-3-propan-2-ylcyclohexa-2,4-dien-1-one
SMILESC=C1C=C(OC)C(C(C)C)=C(OC)C1=O
InChIInChI=1S/C12H16O3/c1-7(2)10-9(14-4)6-8(3)11(13)12(10)15-5/h6-7H,3H2,1-2,4-5H3
InChIKeyJUUWGEUFROZPNF-UHFFFAOYSA-N
XLogP2.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.21
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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Related Compounds

2-Methoxy-6-methylenecyclohexa-2,4-dien-1-one
CID 86114492
Methyl 5-methoxy-3,4-dioxocyclohexa-1,5-diene-1-carboxylate
CID 11116956
3,5,7-Trimethyl-2-prop-2-enoxycyclohepta-2,4,6-trien-1-one
CID 12950342
4-Ethyl-5-methoxycyclohexa-3,5-diene-1,2-dione
CID 85809821
6-Butoxy-2,4-dimethoxy-6-methylcyclohexa-2,4-dien-1-one
CID 20472928
2,3-Dimethoxy-5-methyl-6-(2-methylprop-1-enyl)cyclohexa-2,5-diene-1,4-dione
CID 20593064
butyl (E)-3-(5-methoxy-6-oxocyclohexa-2,4-dien-1-yl)prop-2-enoate
CID 23053567
2-Methoxy-3-methyl-6-methylidenecyclohexa-2,4-dien-1-one
CID 54100287
2,4-Dimethoxycyclohexa-2,4-dien-1-one
CID 54235147
2,4-Dimethoxy-3-methyl-6-methylidenecyclohexa-2,4-dien-1-one
CID 54290030
Methyl 9-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)nona-2,4,6,8-tetraenoate
CID 57258081
(6E)-3,5-dimethoxy-6-(3-methylbutylidene)cyclohexa-2,4-dien-1-one
CID 58835493

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethoxy-6-methylidene-3-propan-2-ylcyclohexa-2,4-dien-1-one?
The IUPAC name of 2,4-dimethoxy-6-methylidene-3-propan-2-ylcyclohexa-2,4-dien-1-one (CID 101338429) is 2,4-dimethoxy-6-methylidene-3-propan-2-ylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 2,4-dimethoxy-6-methylidene-3-propan-2-ylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 2,4-dimethoxy-6-methylidene-3-propan-2-ylcyclohexa-2,4-dien-1-one is C=C1C=C(OC)C(C(C)C)=C(OC)C1=O.
What is the InChIKey of 2,4-dimethoxy-6-methylidene-3-propan-2-ylcyclohexa-2,4-dien-1-one?
The InChIKey is JUUWGEUFROZPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-7(2)10-9(14-4)6-8(3)11(13)12(10)15-5/h6-7H,3H2,1-2,4-5H3.
What are the key properties of 2,4-dimethoxy-6-methylidene-3-propan-2-ylcyclohexa-2,4-dien-1-one?
2,4-dimethoxy-6-methylidene-3-propan-2-ylcyclohexa-2,4-dien-1-one has a molecular weight of 208.26 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethoxy-6-methylidene-3-propan-2-ylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 101338429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).