2-[(2S)-2-[(1R)-3,3-dimethylcyclohexyl]propanoyl]oxyethyl cyclopropanecarboxylate

C17H28O4 — CID 155238023

IUPAC2-[(2S)-2-[(1R)-3,3-dimethylcyclohexyl]propanoyl]oxyethyl cyclopropanecarboxylate
SMILESC[C@H](C(=O)OCCOC(=O)C1CC1)[C@@H]1CCCC(C)(C)C1
InChIInChI=1S/C17H28O4/c1-12(14-5-4-8-17(2,3)11-14)15(18)20-9-10-21-16(19)13-6-7-13/h12-14H,4-11H2,1-3H3/t12-,14+/m0/s1
InChIKeyWFMDWYUFGBRSBX-GXTWGEPZSA-N
MW296.41 g/mol
LogP3.34
Rot. Bonds6

About 2-[(2S)-2-[(1R)-3,3-dimethylcyclohexyl]propanoyl]oxyethyl cyclopropanecarboxylate

2-[(2S)-2-[(1R)-3,3-dimethylcyclohexyl]propanoyl]oxyethyl cyclopropanecarboxylate (PubChem CID 155238023) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is 2-[(2S)-2-[(1R)-3,3-dimethylcyclohexyl]propanoyl]oxyethyl cyclopropanecarboxylate.

Molecular Properties

Compound Name2-[(2S)-2-[(1R)-3,3-dimethylcyclohexyl]propanoyl]oxyethyl cyclopropanecarboxylate
PubChem CID155238023
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name2-[(2S)-2-[(1R)-3,3-dimethylcyclohexyl]propanoyl]oxyethyl cyclopropanecarboxylate
SMILESC[C@H](C(=O)OCCOC(=O)C1CC1)[C@@H]1CCCC(C)(C)C1
InChIInChI=1S/C17H28O4/c1-12(14-5-4-8-17(2,3)11-14)15(18)20-9-10-21-16(19)13-6-7-13/h12-14H,4-11H2,1-3H3/t12-,14+/m0/s1
InChIKeyWFMDWYUFGBRSBX-GXTWGEPZSA-N
XLogP3.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[(2S)-2-[(1R)-3,3-dimethylcyclohexyl]propanoyl]oxyethyl cyclopropanecarboxylate 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

Cyclohexanecarboxylic acid, 2,2,6-trimethyl-, ethyl ester, (1R,6S)-rel-
CID 11735763
Cyclohexanecarboxylic acid, 2,2,6-trimethyl-, ethyl ester, (1R,6R)-rel-
CID 44148952
A(2)C
CID 40977
2-(2-Methoxyethoxy)ethyl 8-[(1R,2S)-2-octylcyclopropyl]octanoate
CID 54035341
Ethyl 3,3,5-trimethylcyclohexaneacetate
CID 122545
Ethyl 2,2,6-trimethylcyclohexylcarboxylate
CID 22179210
trans-Ethyl 2,2,6-trimethylcyclohexylcarboxylate
CID 57317405
Cyclopropanecarboxylic acid, 3-isobutyl-2,2-dimethyl-, ethyl ester
CID 550428
Cyclohexanecarboxylic acid, 1-cyclopropyl-, methyl ester
CID 10954158
Ethyl 4-tert-butylcyclohexane-1-carboxylate
CID 12610627
2-(3,3-Dimethylcyclohexyl)propionic acid ethoxycarbonylmethyl ester
CID 68576673
2,2,2-Trifluoroethyl 3-[5-(2-ethoxy-2-oxoethyl)-1,3,3-trimethylcyclohexyl]propanoate
CID 147670755

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[(1R)-3,3-dimethylcyclohexyl]propanoyl]oxyethyl cyclopropanecarboxylate?
The IUPAC name of 2-[(2S)-2-[(1R)-3,3-dimethylcyclohexyl]propanoyl]oxyethyl cyclopropanecarboxylate (CID 155238023) is 2-[(2S)-2-[(1R)-3,3-dimethylcyclohexyl]propanoyl]oxyethyl cyclopropanecarboxylate.
What is the SMILES notation for 2-[(2S)-2-[(1R)-3,3-dimethylcyclohexyl]propanoyl]oxyethyl cyclopropanecarboxylate?
The canonical SMILES for 2-[(2S)-2-[(1R)-3,3-dimethylcyclohexyl]propanoyl]oxyethyl cyclopropanecarboxylate is C[C@H](C(=O)OCCOC(=O)C1CC1)[C@@H]1CCCC(C)(C)C1.
What is the InChIKey of 2-[(2S)-2-[(1R)-3,3-dimethylcyclohexyl]propanoyl]oxyethyl cyclopropanecarboxylate?
The InChIKey is WFMDWYUFGBRSBX-GXTWGEPZSA-N. The full InChI is InChI=1S/C17H28O4/c1-12(14-5-4-8-17(2,3)11-14)15(18)20-9-10-21-16(19)13-6-7-13/h12-14H,4-11H2,1-3H3/t12-,14+/m0/s1.
What are the key properties of 2-[(2S)-2-[(1R)-3,3-dimethylcyclohexyl]propanoyl]oxyethyl cyclopropanecarboxylate?
2-[(2S)-2-[(1R)-3,3-dimethylcyclohexyl]propanoyl]oxyethyl cyclopropanecarboxylate has a molecular weight of 296.41 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[(1R)-3,3-dimethylcyclohexyl]propanoyl]oxyethyl cyclopropanecarboxylate is sourced from PubChem (CID 155238023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).