cis-ethyl (1S,3R)-4,4-dimethyl-3-[(2R)-4-oxobutan-2-yl]cyclohexane-1-carboxylate

C15H26O3 — CID 24823393

IUPACcis-ethyl (1S,3R)-4,4-dimethyl-3-[(2R)-4-oxobutan-2-yl]cyclohexane-1-carboxylate
SMILESCCOC(=O)[C@H]1CCC(C)(C)[C@@H]([C@H](C)CC=O)C1
InChIInChI=1S/C15H26O3/c1-5-18-14(17)12-6-8-15(3,4)13(10-12)11(2)7-9-16/h9,11-13H,5-8,10H2,1-4H3/t11-,12+,13-/m1/s1
InChIKeyLXVDYSRPPBAWBZ-FRRDWIJNSA-N
MW254.37 g/mol
LogP3.22
Rot. Bonds5

About cis-ethyl (1S,3R)-4,4-dimethyl-3-[(2R)-4-oxobutan-2-yl]cyclohexane-1-carboxylate

cis-ethyl (1S,3R)-4,4-dimethyl-3-[(2R)-4-oxobutan-2-yl]cyclohexane-1-carboxylate (PubChem CID 24823393) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is cis-ethyl (1S,3R)-4,4-dimethyl-3-[(2R)-4-oxobutan-2-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-ethyl (1S,3R)-4,4-dimethyl-3-[(2R)-4-oxobutan-2-yl]cyclohexane-1-carboxylate
PubChem CID24823393
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Namecis-ethyl (1S,3R)-4,4-dimethyl-3-[(2R)-4-oxobutan-2-yl]cyclohexane-1-carboxylate
SMILESCCOC(=O)[C@H]1CCC(C)(C)[C@@H]([C@H](C)CC=O)C1
InChIInChI=1S/C15H26O3/c1-5-18-14(17)12-6-8-15(3,4)13(10-12)11(2)7-9-16/h9,11-13H,5-8,10H2,1-4H3/t11-,12+,13-/m1/s1
InChIKeyLXVDYSRPPBAWBZ-FRRDWIJNSA-N
XLogP3.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1R,3R)-4,4-dimethyl-3-[(2R)-4-oxobutan-2-yl]cyclohexyl]methyl acetate
CID 24823392
diethyl (3R)-4,4-dimethyl-3-[(2R)-4-oxobutan-2-yl]cyclohexane-1,1-dicarboxylate
CID 24823389
ethyl 4-formyl-4-hydroxycyclohexane-1-carboxylate
CID 118208123
diethyl cyclopentane-1,3-dicarboxylate
CID 66930159
cis-ethyl (1R,3S)-3-formylcyclopentane-1-carboxylate
CID 10583280
ethyl 4-fluoro-4-methylcyclohexane-1-carboxylate;hydrofluoride
CID 143101970
ethyl 4-hydroxy-4-[[[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]cyclohexane-1-carboxylate
CID 106499144
ethyl 3,4-dihydroxycyclohexane-1-carboxylate
CID 134861534
ethyl cyclobutanecarboxylate;formic acid
CID 158508137
ethyl 4-(2-methylpropyl)cyclohexane-1-carboxylate
CID 148815962
ethyl 4-(1-sulfanylethyl)cyclohexane-1-carboxylate
CID 170397920
ethyl (2R,4R)-2-(2-methylpropyl)piperidine-4-carboxylate
CID 165145297

Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1S,3R)-4,4-dimethyl-3-[(2R)-4-oxobutan-2-yl]cyclohexane-1-carboxylate?
The IUPAC name of cis-ethyl (1S,3R)-4,4-dimethyl-3-[(2R)-4-oxobutan-2-yl]cyclohexane-1-carboxylate (CID 24823393) is cis-ethyl (1S,3R)-4,4-dimethyl-3-[(2R)-4-oxobutan-2-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for cis-ethyl (1S,3R)-4,4-dimethyl-3-[(2R)-4-oxobutan-2-yl]cyclohexane-1-carboxylate?
The canonical SMILES for cis-ethyl (1S,3R)-4,4-dimethyl-3-[(2R)-4-oxobutan-2-yl]cyclohexane-1-carboxylate is CCOC(=O)[C@H]1CCC(C)(C)[C@@H]([C@H](C)CC=O)C1.
What is the InChIKey of cis-ethyl (1S,3R)-4,4-dimethyl-3-[(2R)-4-oxobutan-2-yl]cyclohexane-1-carboxylate?
The InChIKey is LXVDYSRPPBAWBZ-FRRDWIJNSA-N. The full InChI is InChI=1S/C15H26O3/c1-5-18-14(17)12-6-8-15(3,4)13(10-12)11(2)7-9-16/h9,11-13H,5-8,10H2,1-4H3/t11-,12+,13-/m1/s1.
What are the key properties of cis-ethyl (1S,3R)-4,4-dimethyl-3-[(2R)-4-oxobutan-2-yl]cyclohexane-1-carboxylate?
cis-ethyl (1S,3R)-4,4-dimethyl-3-[(2R)-4-oxobutan-2-yl]cyclohexane-1-carboxylate has a molecular weight of 254.37 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (1S,3R)-4,4-dimethyl-3-[(2R)-4-oxobutan-2-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 24823393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).