1-methoxy-4-[(1R,2Z)-2-(methoxymethylidene)cyclohexyl]butan-2-one

C13H22O3 — CID 100938108

IUPAC1-methoxy-4-[(1R,2Z)-2-(methoxymethylidene)cyclohexyl]butan-2-one
SMILESCO/C=C1/CCCC[C@@H]1CCC(=O)COC
InChIInChI=1S/C13H22O3/c1-15-9-12-6-4-3-5-11(12)7-8-13(14)10-16-2/h9,11H,3-8,10H2,1-2H3/b12-9-/t11-/m1/s1
InChIKeyVPZBNVXFAOIYGY-ZGSOTFDTSA-N
MW226.32 g/mol
LogP2.70
Rot. Bonds6

About 1-methoxy-4-[(1R,2Z)-2-(methoxymethylidene)cyclohexyl]butan-2-one

1-methoxy-4-[(1R,2Z)-2-(methoxymethylidene)cyclohexyl]butan-2-one (PubChem CID 100938108) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 1-methoxy-4-[(1R,2Z)-2-(methoxymethylidene)cyclohexyl]butan-2-one.

Molecular Properties

Compound Name1-methoxy-4-[(1R,2Z)-2-(methoxymethylidene)cyclohexyl]butan-2-one
PubChem CID100938108
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name1-methoxy-4-[(1R,2Z)-2-(methoxymethylidene)cyclohexyl]butan-2-one
SMILESCO/C=C1/CCCC[C@@H]1CCC(=O)COC
InChIInChI=1S/C13H22O3/c1-15-9-12-6-4-3-5-11(12)7-8-13(14)10-16-2/h9,11H,3-8,10H2,1-2H3/b12-9-/t11-/m1/s1
InChIKeyVPZBNVXFAOIYGY-ZGSOTFDTSA-N
XLogP2.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

2,5-Diethyl-3,4-dihydro-2H-pyran-2-carbaldehyde
CID 97954
3,4-Dihydro-2,5-dipropyl-2H-pyran-2-carbaldehyde
CID 118101
2,5-Di(propan-2-yl)-3,4-dihydropyran-2-carbaldehyde
CID 22572108
3-(3,4-dihydro-2H-pyran-5-yl)cyclohexanone
CID 12461795
4-[(1S,2E)-2-(methoxymethylidene)cyclohexyl]butan-2-one
CID 14414123
1-Cyclohexyl-2-ethoxyprop-2-en-1-one
CID 85992169
4-[(1S,2Z)-3-(2-hydroxyethyl)-2-(methoxymethylidene)cyclohexyl]butan-2-one
CID 134882177
2,5-dipentyl-3,4-dihydro-2H-pyran-2-carbaldehyde
CID 21694368
2,5-Dibutyl-3,4-dihydropyran-2-carbaldehyde
CID 22572104
3-Methoxy-1-(4-methylidenecyclohexyl)propan-1-one
CID 59992626
4-(3,4-dihydro-2H-pyran-5-yl)oxan-3-one
CID 70440919
1-(1-Methoxy-4-methylidenecyclohexyl)ethanone
CID 90364768

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-[(1R,2Z)-2-(methoxymethylidene)cyclohexyl]butan-2-one?
The IUPAC name of 1-methoxy-4-[(1R,2Z)-2-(methoxymethylidene)cyclohexyl]butan-2-one (CID 100938108) is 1-methoxy-4-[(1R,2Z)-2-(methoxymethylidene)cyclohexyl]butan-2-one.
What is the SMILES notation for 1-methoxy-4-[(1R,2Z)-2-(methoxymethylidene)cyclohexyl]butan-2-one?
The canonical SMILES for 1-methoxy-4-[(1R,2Z)-2-(methoxymethylidene)cyclohexyl]butan-2-one is CO/C=C1/CCCC[C@@H]1CCC(=O)COC.
What is the InChIKey of 1-methoxy-4-[(1R,2Z)-2-(methoxymethylidene)cyclohexyl]butan-2-one?
The InChIKey is VPZBNVXFAOIYGY-ZGSOTFDTSA-N. The full InChI is InChI=1S/C13H22O3/c1-15-9-12-6-4-3-5-11(12)7-8-13(14)10-16-2/h9,11H,3-8,10H2,1-2H3/b12-9-/t11-/m1/s1.
What are the key properties of 1-methoxy-4-[(1R,2Z)-2-(methoxymethylidene)cyclohexyl]butan-2-one?
1-methoxy-4-[(1R,2Z)-2-(methoxymethylidene)cyclohexyl]butan-2-one has a molecular weight of 226.32 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-[(1R,2Z)-2-(methoxymethylidene)cyclohexyl]butan-2-one is sourced from PubChem (CID 100938108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).