2-ethyl-4,4-dimethoxycyclohexa-2,5-dien-1-one

C10H14O3 — CID 11052275

IUPAC2-ethyl-4,4-dimethoxycyclohexa-2,5-dien-1-one
SMILESCCC1=CC(OC)(OC)C=CC1=O
InChIInChI=1S/C10H14O3/c1-4-8-7-10(12-2,13-3)6-5-9(8)11/h5-7H,4H2,1-3H3
InChIKeyZMMHXLRVCDASSK-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.45
Rot. Bonds3

About 2-ethyl-4,4-dimethoxycyclohexa-2,5-dien-1-one

2-ethyl-4,4-dimethoxycyclohexa-2,5-dien-1-one (PubChem CID 11052275) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 2-ethyl-4,4-dimethoxycyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2-ethyl-4,4-dimethoxycyclohexa-2,5-dien-1-one
PubChem CID11052275
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name2-ethyl-4,4-dimethoxycyclohexa-2,5-dien-1-one
SMILESCCC1=CC(OC)(OC)C=CC1=O
InChIInChI=1S/C10H14O3/c1-4-8-7-10(12-2,13-3)6-5-9(8)11/h5-7H,4H2,1-3H3
InChIKeyZMMHXLRVCDASSK-UHFFFAOYSA-N
XLogP1.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4,4-dimethoxycyclohexa-2,5-dien-1-one?
The IUPAC name of 2-ethyl-4,4-dimethoxycyclohexa-2,5-dien-1-one (CID 11052275) is 2-ethyl-4,4-dimethoxycyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2-ethyl-4,4-dimethoxycyclohexa-2,5-dien-1-one?
The canonical SMILES for 2-ethyl-4,4-dimethoxycyclohexa-2,5-dien-1-one is CCC1=CC(OC)(OC)C=CC1=O.
What is the InChIKey of 2-ethyl-4,4-dimethoxycyclohexa-2,5-dien-1-one?
The InChIKey is ZMMHXLRVCDASSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-4-8-7-10(12-2,13-3)6-5-9(8)11/h5-7H,4H2,1-3H3.
What are the key properties of 2-ethyl-4,4-dimethoxycyclohexa-2,5-dien-1-one?
2-ethyl-4,4-dimethoxycyclohexa-2,5-dien-1-one has a molecular weight of 182.22 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4,4-dimethoxycyclohexa-2,5-dien-1-one is sourced from PubChem (CID 11052275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).