4-[(1S,2Z)-3-(2-hydroxyethyl)-2-(methoxymethylidene)cyclohexyl]butan-2-one

C14H24O3 — CID 134882177

IUPAC4-[(1S,2Z)-3-(2-hydroxyethyl)-2-(methoxymethylidene)cyclohexyl]butan-2-one
SMILESCO/C=C1\C(CCO)CCC[C@H]1CCC(C)=O
InChIInChI=1S/C14H24O3/c1-11(16)6-7-12-4-3-5-13(8-9-15)14(12)10-17-2/h10,12-13,15H,3-9H2,1-2H3/b14-10-/t12-,13?/m0/s1
InChIKeyBHLMJNJAXKSPSJ-ROSSLHCMSA-N
MW240.34 g/mol
LogP2.68
Rot. Bonds6

About 4-[(1S,2Z)-3-(2-hydroxyethyl)-2-(methoxymethylidene)cyclohexyl]butan-2-one

4-[(1S,2Z)-3-(2-hydroxyethyl)-2-(methoxymethylidene)cyclohexyl]butan-2-one (PubChem CID 134882177) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is 4-[(1S,2Z)-3-(2-hydroxyethyl)-2-(methoxymethylidene)cyclohexyl]butan-2-one.

Molecular Properties

Compound Name4-[(1S,2Z)-3-(2-hydroxyethyl)-2-(methoxymethylidene)cyclohexyl]butan-2-one
PubChem CID134882177
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Name4-[(1S,2Z)-3-(2-hydroxyethyl)-2-(methoxymethylidene)cyclohexyl]butan-2-one
SMILESCO/C=C1\C(CCO)CCC[C@H]1CCC(C)=O
InChIInChI=1S/C14H24O3/c1-11(16)6-7-12-4-3-5-13(8-9-15)14(12)10-17-2/h10,12-13,15H,3-9H2,1-2H3/b14-10-/t12-,13?/m0/s1
InChIKeyBHLMJNJAXKSPSJ-ROSSLHCMSA-N
XLogP2.68
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dihydro-2H-pyran-5-yl)cyclohexanone
CID 12461795
(2R)-2-[(1S,2E,3S,4R)-2-(hydroxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoic acid
CID 21631194
10-Hydroxydihydrocarvone
CID 129716292
(2R)-2-[(1S,3S,4R)-2-(methoxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoic acid
CID 135024224
(2R)-2-[(5aS,6R,9S)-3,6-dimethyl-5,5a,6,7,8,9-hexahydro-4H-2-benzoxepin-2-ium-9-yl]propanoic acid
CID 146163623
(2R)-2-[(1S,2Z,3S,4R)-2-(methoxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoic acid
CID 146169021
2-[(1S,2E,3S,4R)-2-(hydroxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoic acid
CID 178337219
(2R)-2-[(1S,3S,4R)-2-(hydroxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoic acid
CID 178337814
methyl (2R)-2-[(1S,2E,3S,4R)-2-(hydroxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoate
CID 13006546
(3S,5S)-3-(3-hydroxypropyl)-5-(1-methylethenyl)-2-methylcyclohexanone
CID 57031241
9-(5-heptyl-2-hydroxy-3,4-dihydro-2H-pyran-3-yl)nonan-2-one
CID 58131063
cis-(3S,5R)-3-(2-hydroxyethyl)-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
CID 59054917

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2Z)-3-(2-hydroxyethyl)-2-(methoxymethylidene)cyclohexyl]butan-2-one?
The IUPAC name of 4-[(1S,2Z)-3-(2-hydroxyethyl)-2-(methoxymethylidene)cyclohexyl]butan-2-one (CID 134882177) is 4-[(1S,2Z)-3-(2-hydroxyethyl)-2-(methoxymethylidene)cyclohexyl]butan-2-one.
What is the SMILES notation for 4-[(1S,2Z)-3-(2-hydroxyethyl)-2-(methoxymethylidene)cyclohexyl]butan-2-one?
The canonical SMILES for 4-[(1S,2Z)-3-(2-hydroxyethyl)-2-(methoxymethylidene)cyclohexyl]butan-2-one is CO/C=C1\C(CCO)CCC[C@H]1CCC(C)=O.
What is the InChIKey of 4-[(1S,2Z)-3-(2-hydroxyethyl)-2-(methoxymethylidene)cyclohexyl]butan-2-one?
The InChIKey is BHLMJNJAXKSPSJ-ROSSLHCMSA-N. The full InChI is InChI=1S/C14H24O3/c1-11(16)6-7-12-4-3-5-13(8-9-15)14(12)10-17-2/h10,12-13,15H,3-9H2,1-2H3/b14-10-/t12-,13?/m0/s1.
What are the key properties of 4-[(1S,2Z)-3-(2-hydroxyethyl)-2-(methoxymethylidene)cyclohexyl]butan-2-one?
4-[(1S,2Z)-3-(2-hydroxyethyl)-2-(methoxymethylidene)cyclohexyl]butan-2-one has a molecular weight of 240.34 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2Z)-3-(2-hydroxyethyl)-2-(methoxymethylidene)cyclohexyl]butan-2-one is sourced from PubChem (CID 134882177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).