cis-methyl (1S,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexane-1-carboxylate

C14H24O4 — CID 15781597

IUPACcis-methyl (1S,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1CCCC[C@@H]1CC(=O)OC(C)(C)C
InChIInChI=1S/C14H24O4/c1-14(2,3)18-12(15)9-10-7-5-6-8-11(10)13(16)17-4/h10-11H,5-9H2,1-4H3/t10-,11+/m1/s1
InChIKeyNRDGLZMEUMHAQS-MNOVXSKESA-N
MW256.34 g/mol
LogP2.70
Rot. Bonds3

About cis-methyl (1S,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexane-1-carboxylate

cis-methyl (1S,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexane-1-carboxylate (PubChem CID 15781597) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is cis-methyl (1S,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1S,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexane-1-carboxylate
PubChem CID15781597
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Namecis-methyl (1S,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1CCCC[C@@H]1CC(=O)OC(C)(C)C
InChIInChI=1S/C14H24O4/c1-14(2,3)18-12(15)9-10-7-5-6-8-11(10)13(16)17-4/h10-11H,5-9H2,1-4H3/t10-,11+/m1/s1
InChIKeyNRDGLZMEUMHAQS-MNOVXSKESA-N
XLogP2.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-Diethyl cyclohexane-1,3-dicarboxylate
CID 143870
Trimethyl cyclohexane-1,3,5-tricarboxylate
CID 247401
cis-1,3-Cyclohexanedicarboxylic acid diethyl ester
CID 10977233
Dimethyl cyclohexane-1,3-dicarboxylate
CID 138896
rac-2-[(1R,2R)-2-(methoxycarbonyl)cyclohexyl]acetic acid
CID 165983588
cis-methyl (1S,2R)-2-(2-oxopropyl)cyclohexane-1-carboxylate
CID 21602704
Cyclohexanecarboxylic acid, 2-methyl-4-oxo-, ethyl ester, cis-
CID 12561744
Diethyl 4-methylcyclohexane-1,3-dicarboxylate
CID 13462449
tert-Butyl (1R,2S)-2-methyl-4-oxocyclohexane-1-carboxylate
CID 122676725
O1-tert-butyl O4-methyl (1R,2S,4R)-2-methylcyclohexane-1,4-dicarboxylate
CID 134442502
Diethyl 2,2'-(cyclohexane-1,2-diyl)diacetate
CID 284207
Tert-butyl 2-methyl-4,6-dioxocyclohexane-1-carboxylate
CID 15186968

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1S,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexane-1-carboxylate?
The IUPAC name of cis-methyl (1S,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexane-1-carboxylate (CID 15781597) is cis-methyl (1S,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexane-1-carboxylate.
What is the SMILES notation for cis-methyl (1S,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexane-1-carboxylate?
The canonical SMILES for cis-methyl (1S,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexane-1-carboxylate is COC(=O)[C@H]1CCCC[C@@H]1CC(=O)OC(C)(C)C.
What is the InChIKey of cis-methyl (1S,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexane-1-carboxylate?
The InChIKey is NRDGLZMEUMHAQS-MNOVXSKESA-N. The full InChI is InChI=1S/C14H24O4/c1-14(2,3)18-12(15)9-10-7-5-6-8-11(10)13(16)17-4/h10-11H,5-9H2,1-4H3/t10-,11+/m1/s1.
What are the key properties of cis-methyl (1S,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexane-1-carboxylate?
cis-methyl (1S,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexane-1-carboxylate has a molecular weight of 256.34 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1S,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 15781597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).