4-methoxy-4-(methoxymethyl)cyclohex-2-en-1-one

C9H14O3 — CID 10678732

IUPAC4-methoxy-4-(methoxymethyl)cyclohex-2-en-1-one
SMILESCOCC1(OC)C=CC(=O)CC1
InChIInChI=1S/C9H14O3/c1-11-7-9(12-2)5-3-8(10)4-6-9/h3,5H,4,6-7H2,1-2H3
InChIKeyHTQSVQYSTRTBBE-UHFFFAOYSA-N
MW170.21 g/mol
LogP0.94
Rot. Bonds3

About 4-methoxy-4-(methoxymethyl)cyclohex-2-en-1-one

4-methoxy-4-(methoxymethyl)cyclohex-2-en-1-one (PubChem CID 10678732) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 4-methoxy-4-(methoxymethyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name4-methoxy-4-(methoxymethyl)cyclohex-2-en-1-one
PubChem CID10678732
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name4-methoxy-4-(methoxymethyl)cyclohex-2-en-1-one
SMILESCOCC1(OC)C=CC(=O)CC1
InChIInChI=1S/C9H14O3/c1-11-7-9(12-2)5-3-8(10)4-6-9/h3,5H,4,6-7H2,1-2H3
InChIKeyHTQSVQYSTRTBBE-UHFFFAOYSA-N
XLogP0.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4aR,8aS)-4a-methyl-2,3,8,8a-tetrahydro-1,4-benzodioxin-7-one
CID 44238819
(4aR,8aS)-2,4a-dimethyl-2,3,8,8a-tetrahydro-1,4-benzodioxin-7-one
CID 102527707
4-Butyl-3,4-dimethoxy-2-methylcyclohexa-2,5-dien-1-one
CID 134893678
4-Butyl-3,4-dimethoxycyclohexa-2,5-dien-1-one
CID 134894759
(4R)-4-methoxy-4-methylcyclohex-2-en-1-one
CID 134968953
(2R,4aR,8aS)-2,4a-dimethyl-2,3,8,8a-tetrahydro-1,4-benzodioxin-7-one
CID 155934441
(5aR,9aS)-5a-methyl-3,4,9,9a-tetrahydro-2H-1,5-benzodioxepin-8-one
CID 155934596
1-(4,5-Dimethoxy-5-methylcyclohexa-1,3-dien-1-yl)ethanone
CID 163989758
(5R)-2,2-dimethyl-1,3-dioxaspiro[4.5]dec-6-en-8-one
CID 10866969
(5S)-2,2-dimethyl-1,3-dioxaspiro[4.5]dec-6-en-8-one
CID 10877758
1-(6,6-Dimethyl-2,5-dihydropyran-4-yl)ethanone
CID 12483745
4-Methoxy-4-(3-oxobutyl)cyclohexa-2,5-dien-1-one
CID 51354079

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-4-(methoxymethyl)cyclohex-2-en-1-one?
The IUPAC name of 4-methoxy-4-(methoxymethyl)cyclohex-2-en-1-one (CID 10678732) is 4-methoxy-4-(methoxymethyl)cyclohex-2-en-1-one.
What is the SMILES notation for 4-methoxy-4-(methoxymethyl)cyclohex-2-en-1-one?
The canonical SMILES for 4-methoxy-4-(methoxymethyl)cyclohex-2-en-1-one is COCC1(OC)C=CC(=O)CC1.
What is the InChIKey of 4-methoxy-4-(methoxymethyl)cyclohex-2-en-1-one?
The InChIKey is HTQSVQYSTRTBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-11-7-9(12-2)5-3-8(10)4-6-9/h3,5H,4,6-7H2,1-2H3.
What are the key properties of 4-methoxy-4-(methoxymethyl)cyclohex-2-en-1-one?
4-methoxy-4-(methoxymethyl)cyclohex-2-en-1-one has a molecular weight of 170.21 g/mol, XLogP of 0.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-4-(methoxymethyl)cyclohex-2-en-1-one is sourced from PubChem (CID 10678732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).