4,4-dimethoxycyclohex-2-en-1-one

C8H12O3 — CID 134922373

IUPAC4,4-dimethoxycyclohex-2-en-1-one
SMILESCOC1(OC)C=CC(=O)CC1
InChIInChI=1S/C8H12O3/c1-10-8(11-2)5-3-7(9)4-6-8/h3,5H,4,6H2,1-2H3
InChIKeySYUVFKWHDZXXNT-UHFFFAOYSA-N
MW156.18 g/mol
LogP0.89
Rot. Bonds2

About 4,4-dimethoxycyclohex-2-en-1-one

4,4-dimethoxycyclohex-2-en-1-one (PubChem CID 134922373) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is 4,4-dimethoxycyclohex-2-en-1-one.

Molecular Properties

Compound Name4,4-dimethoxycyclohex-2-en-1-one
PubChem CID134922373
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name4,4-dimethoxycyclohex-2-en-1-one
SMILESCOC1(OC)C=CC(=O)CC1
InChIInChI=1S/C8H12O3/c1-10-8(11-2)5-3-7(9)4-6-8/h3,5H,4,6H2,1-2H3
InChIKeySYUVFKWHDZXXNT-UHFFFAOYSA-N
XLogP0.89
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.89
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 4,4-dimethoxycyclohex-2-en-1-one?
The IUPAC name of 4,4-dimethoxycyclohex-2-en-1-one (CID 134922373) is 4,4-dimethoxycyclohex-2-en-1-one.
What is the SMILES notation for 4,4-dimethoxycyclohex-2-en-1-one?
The canonical SMILES for 4,4-dimethoxycyclohex-2-en-1-one is COC1(OC)C=CC(=O)CC1.
What is the InChIKey of 4,4-dimethoxycyclohex-2-en-1-one?
The InChIKey is SYUVFKWHDZXXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-10-8(11-2)5-3-7(9)4-6-8/h3,5H,4,6H2,1-2H3.
What are the key properties of 4,4-dimethoxycyclohex-2-en-1-one?
4,4-dimethoxycyclohex-2-en-1-one has a molecular weight of 156.18 g/mol, XLogP of 0.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethoxycyclohex-2-en-1-one is sourced from PubChem (CID 134922373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).