1-(4,4-dimethoxycyclohexa-2,5-dien-1-yl)ethanone

C10H14O3 — CID 22465105

IUPAC1-(4,4-dimethoxycyclohexa-2,5-dien-1-yl)ethanone
SMILESCOC1(OC)C=CC(C(C)=O)C=C1
InChIInChI=1S/C10H14O3/c1-8(11)9-4-6-10(12-2,13-3)7-5-9/h4-7,9H,1-3H3
InChIKeyDRMXCTMECTXEBM-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.31
Rot. Bonds3

About 1-(4,4-dimethoxycyclohexa-2,5-dien-1-yl)ethanone

1-(4,4-dimethoxycyclohexa-2,5-dien-1-yl)ethanone (PubChem CID 22465105) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 1-(4,4-dimethoxycyclohexa-2,5-dien-1-yl)ethanone.

Molecular Properties

Compound Name1-(4,4-dimethoxycyclohexa-2,5-dien-1-yl)ethanone
PubChem CID22465105
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name1-(4,4-dimethoxycyclohexa-2,5-dien-1-yl)ethanone
SMILESCOC1(OC)C=CC(C(C)=O)C=C1
InChIInChI=1S/C10H14O3/c1-8(11)9-4-6-10(12-2,13-3)7-5-9/h4-7,9H,1-3H3
InChIKeyDRMXCTMECTXEBM-UHFFFAOYSA-N
XLogP1.31
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 ≤ 51.31
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethoxycyclohexa-2,5-dien-1-yl)ethanone?
The IUPAC name of 1-(4,4-dimethoxycyclohexa-2,5-dien-1-yl)ethanone (CID 22465105) is 1-(4,4-dimethoxycyclohexa-2,5-dien-1-yl)ethanone.
What is the SMILES notation for 1-(4,4-dimethoxycyclohexa-2,5-dien-1-yl)ethanone?
The canonical SMILES for 1-(4,4-dimethoxycyclohexa-2,5-dien-1-yl)ethanone is COC1(OC)C=CC(C(C)=O)C=C1.
What is the InChIKey of 1-(4,4-dimethoxycyclohexa-2,5-dien-1-yl)ethanone?
The InChIKey is DRMXCTMECTXEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-8(11)9-4-6-10(12-2,13-3)7-5-9/h4-7,9H,1-3H3.
What are the key properties of 1-(4,4-dimethoxycyclohexa-2,5-dien-1-yl)ethanone?
1-(4,4-dimethoxycyclohexa-2,5-dien-1-yl)ethanone has a molecular weight of 182.22 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethoxycyclohexa-2,5-dien-1-yl)ethanone is sourced from PubChem (CID 22465105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).