3-(hydroxymethyl)-4,4-dimethoxycyclohexa-2,5-dien-1-one

C9H12O4 — CID 10261791

IUPAC3-(hydroxymethyl)-4,4-dimethoxycyclohexa-2,5-dien-1-one
SMILESCOC1(OC)C=CC(=O)C=C1CO
InChIInChI=1S/C9H12O4/c1-12-9(13-2)4-3-8(11)5-7(9)6-10/h3-5,10H,6H2,1-2H3
InChIKeyBYTJORKMTUMWRV-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.03
Rot. Bonds3

About 3-(hydroxymethyl)-4,4-dimethoxycyclohexa-2,5-dien-1-one

3-(hydroxymethyl)-4,4-dimethoxycyclohexa-2,5-dien-1-one (PubChem CID 10261791) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 3-(hydroxymethyl)-4,4-dimethoxycyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name3-(hydroxymethyl)-4,4-dimethoxycyclohexa-2,5-dien-1-one
PubChem CID10261791
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name3-(hydroxymethyl)-4,4-dimethoxycyclohexa-2,5-dien-1-one
SMILESCOC1(OC)C=CC(=O)C=C1CO
InChIInChI=1S/C9H12O4/c1-12-9(13-2)4-3-8(11)5-7(9)6-10/h3-5,10H,6H2,1-2H3
InChIKeyBYTJORKMTUMWRV-UHFFFAOYSA-N
XLogP0.03
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-(hydroxymethyl)-4,4-dimethoxycyclohexa-2,5-dien-1-one?
The IUPAC name of 3-(hydroxymethyl)-4,4-dimethoxycyclohexa-2,5-dien-1-one (CID 10261791) is 3-(hydroxymethyl)-4,4-dimethoxycyclohexa-2,5-dien-1-one.
What is the SMILES notation for 3-(hydroxymethyl)-4,4-dimethoxycyclohexa-2,5-dien-1-one?
The canonical SMILES for 3-(hydroxymethyl)-4,4-dimethoxycyclohexa-2,5-dien-1-one is COC1(OC)C=CC(=O)C=C1CO.
What is the InChIKey of 3-(hydroxymethyl)-4,4-dimethoxycyclohexa-2,5-dien-1-one?
The InChIKey is BYTJORKMTUMWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-12-9(13-2)4-3-8(11)5-7(9)6-10/h3-5,10H,6H2,1-2H3.
What are the key properties of 3-(hydroxymethyl)-4,4-dimethoxycyclohexa-2,5-dien-1-one?
3-(hydroxymethyl)-4,4-dimethoxycyclohexa-2,5-dien-1-one has a molecular weight of 184.19 g/mol, XLogP of 0.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-4,4-dimethoxycyclohexa-2,5-dien-1-one is sourced from PubChem (CID 10261791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).