(5S)-5-(1-ethoxyethoxymethyl)cyclohex-2-en-1-one

C11H18O3 — CID 11063403

IUPAC(5S)-5-(1-ethoxyethoxymethyl)cyclohex-2-en-1-one
SMILESCCOC(C)OC[C@H]1CC=CC(=O)C1
InChIInChI=1S/C11H18O3/c1-3-13-9(2)14-8-10-5-4-6-11(12)7-10/h4,6,9-10H,3,5,7-8H2,1-2H3/t9?,10-/m0/s1
InChIKeyRPMKLLWCIKCOMS-AXDSSHIGSA-N
MW198.26 g/mol
LogP1.92
Rot. Bonds5

About (5S)-5-(1-ethoxyethoxymethyl)cyclohex-2-en-1-one

(5S)-5-(1-ethoxyethoxymethyl)cyclohex-2-en-1-one (PubChem CID 11063403) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is (5S)-5-(1-ethoxyethoxymethyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name(5S)-5-(1-ethoxyethoxymethyl)cyclohex-2-en-1-one
PubChem CID11063403
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name(5S)-5-(1-ethoxyethoxymethyl)cyclohex-2-en-1-one
SMILESCCOC(C)OC[C@H]1CC=CC(=O)C1
InChIInChI=1S/C11H18O3/c1-3-13-9(2)14-8-10-5-4-6-11(12)7-10/h4,6,9-10H,3,5,7-8H2,1-2H3/t9?,10-/m0/s1
InChIKeyRPMKLLWCIKCOMS-AXDSSHIGSA-N
XLogP1.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (5S)-5-(1-ethoxyethoxymethyl)cyclohex-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 5-oxocyclohex-3-ene-1-carboxylate
CID 15615678
5-Acetoxymethyl-2-cyclohexen-1-one
CID 14039097
5-(1-Ethoxyethoxymethyl)cyclohex-2-en-1-one
CID 85385459
6-((1,3-Dioxolan-2-yl)-2-ethyl)-5-isopropenyl-2-methyl-2-cyclohexen-1-one
CID 129705601
(5R,6S)-5-(1-ethoxyethoxymethyl)-6-[(E)-3-methylbut-1-enyl]cyclohex-2-en-1-one
CID 154720694
(4R)-4-[2-(methoxymethoxy)ethyl]cyclohex-2-en-1-one
CID 162418960
3,3-Dimethyl-2,4-dioxaspiro[5.5]undec-8-en-10-one
CID 162419744
(4S,5S)-4-((Methoxymethoxy)methyl)-5-methyl-2-cyclopenten-1-one
CID 11263746
(5R,6R)-6-(1,3-dioxolan-2-yl)-5,6-dimethylcyclohex-2-en-1-one
CID 21608230
3-Ethoxy-5-(methoxymethoxymethyl)cyclohex-2-en-1-one
CID 85519652
[(1S)-5-oxocyclohex-3-en-1-yl]methyl butanoate
CID 18658042
1-Oxo-5-butyroyloxymethyl-2-cyclohexene
CID 18951498

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(1-ethoxyethoxymethyl)cyclohex-2-en-1-one?
The IUPAC name of (5S)-5-(1-ethoxyethoxymethyl)cyclohex-2-en-1-one (CID 11063403) is (5S)-5-(1-ethoxyethoxymethyl)cyclohex-2-en-1-one.
What is the SMILES notation for (5S)-5-(1-ethoxyethoxymethyl)cyclohex-2-en-1-one?
The canonical SMILES for (5S)-5-(1-ethoxyethoxymethyl)cyclohex-2-en-1-one is CCOC(C)OC[C@H]1CC=CC(=O)C1.
What is the InChIKey of (5S)-5-(1-ethoxyethoxymethyl)cyclohex-2-en-1-one?
The InChIKey is RPMKLLWCIKCOMS-AXDSSHIGSA-N. The full InChI is InChI=1S/C11H18O3/c1-3-13-9(2)14-8-10-5-4-6-11(12)7-10/h4,6,9-10H,3,5,7-8H2,1-2H3/t9?,10-/m0/s1.
What are the key properties of (5S)-5-(1-ethoxyethoxymethyl)cyclohex-2-en-1-one?
(5S)-5-(1-ethoxyethoxymethyl)cyclohex-2-en-1-one has a molecular weight of 198.26 g/mol, XLogP of 1.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(1-ethoxyethoxymethyl)cyclohex-2-en-1-one is sourced from PubChem (CID 11063403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).