cis-dimethyl (1R,3S)-cycloheptane-1,3-dicarboxylate

C11H18O4 — CID 642991

IUPACcis-dimethyl (1R,3S)-cycloheptane-1,3-dicarboxylate
SMILESCOC(=O)[C@@H]1CCCC[C@H](C(=O)OC)C1
InChIInChI=1S/C11H18O4/c1-14-10(12)8-5-3-4-6-9(7-8)11(13)15-2/h8-9H,3-7H2,1-2H3/t8-,9+
InChIKeyUYCFWVSJDKOPQH-DTORHVGOSA-N
MW214.26 g/mol
LogP1.53
Rot. Bonds2

About cis-dimethyl (1R,3S)-cycloheptane-1,3-dicarboxylate

cis-dimethyl (1R,3S)-cycloheptane-1,3-dicarboxylate (PubChem CID 642991) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is cis-dimethyl (1R,3S)-cycloheptane-1,3-dicarboxylate.

Molecular Properties

Compound Namecis-dimethyl (1R,3S)-cycloheptane-1,3-dicarboxylate
PubChem CID642991
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Namecis-dimethyl (1R,3S)-cycloheptane-1,3-dicarboxylate
SMILESCOC(=O)[C@@H]1CCCC[C@H](C(=O)OC)C1
InChIInChI=1S/C11H18O4/c1-14-10(12)8-5-3-4-6-9(7-8)11(13)15-2/h8-9H,3-7H2,1-2H3/t8-,9+
InChIKeyUYCFWVSJDKOPQH-DTORHVGOSA-N
XLogP1.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 6-methyloctanoate
CID 523245
Methyl 2-ethylheptanoate
CID 522757
Trimethyl pentane-1,3,5-tricarboxylate
CID 225713
Methyl 3-methyloctanoate
CID 523243
Methyl 10-methyldodecanoate
CID 521323
4-Oxo-cycloheptanecarboxylic acid methyl ester
CID 11116477
Methyl 2,4,8-trimethylundecanoate
CID 560442
Octanoic acid, 2-ethyl, methyl ester
CID 528069
Methyl 3,7-dimethyl-6-octenoate
CID 14718574
Methyl 4,8-dimethylundecanoate
CID 129725283
Trimethyl cyclohexane-1,3,5-tricarboxylate
CID 247401
Methyl 4-methylnonanoate
CID 6429405

Frequently Asked Questions

What is the IUPAC name of cis-dimethyl (1R,3S)-cycloheptane-1,3-dicarboxylate?
The IUPAC name of cis-dimethyl (1R,3S)-cycloheptane-1,3-dicarboxylate (CID 642991) is cis-dimethyl (1R,3S)-cycloheptane-1,3-dicarboxylate.
What is the SMILES notation for cis-dimethyl (1R,3S)-cycloheptane-1,3-dicarboxylate?
The canonical SMILES for cis-dimethyl (1R,3S)-cycloheptane-1,3-dicarboxylate is COC(=O)[C@@H]1CCCC[C@H](C(=O)OC)C1.
What is the InChIKey of cis-dimethyl (1R,3S)-cycloheptane-1,3-dicarboxylate?
The InChIKey is UYCFWVSJDKOPQH-DTORHVGOSA-N. The full InChI is InChI=1S/C11H18O4/c1-14-10(12)8-5-3-4-6-9(7-8)11(13)15-2/h8-9H,3-7H2,1-2H3/t8-,9+.
What are the key properties of cis-dimethyl (1R,3S)-cycloheptane-1,3-dicarboxylate?
cis-dimethyl (1R,3S)-cycloheptane-1,3-dicarboxylate has a molecular weight of 214.26 g/mol, XLogP of 1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-dimethyl (1R,3S)-cycloheptane-1,3-dicarboxylate is sourced from PubChem (CID 642991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).