cis-(1S,3R)-3-ethoxycarbonylcyclohexane-1-carboxylic acid

C10H16O4 — CID 11138105

IUPACcis-(1S,3R)-3-ethoxycarbonylcyclohexane-1-carboxylic acid
SMILESCCOC(=O)[C@@H]1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C10H16O4/c1-2-14-10(13)8-5-3-4-7(6-8)9(11)12/h7-8H,2-6H2,1H3,(H,11,12)/t7-,8+/m0/s1
InChIKeyWFXPHQCHMAPWEB-JGVFFNPUSA-N
MW200.23 g/mol
LogP1.44
Rot. Bonds3

About cis-(1S,3R)-3-ethoxycarbonylcyclohexane-1-carboxylic acid

cis-(1S,3R)-3-ethoxycarbonylcyclohexane-1-carboxylic acid (PubChem CID 11138105) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is cis-(1S,3R)-3-ethoxycarbonylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-ethoxycarbonylcyclohexane-1-carboxylic acid
PubChem CID11138105
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Namecis-(1S,3R)-3-ethoxycarbonylcyclohexane-1-carboxylic acid
SMILESCCOC(=O)[C@@H]1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C10H16O4/c1-2-14-10(13)8-5-3-4-7(6-8)9(11)12/h7-8H,2-6H2,1H3,(H,11,12)/t7-,8+/m0/s1
InChIKeyWFXPHQCHMAPWEB-JGVFFNPUSA-N
XLogP1.44
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,3-Cyclohexanedicarboxylic acid
CID 107205
1,3,5-Trimethylcyclohexane-1,3,5-tricarboxylic acid
CID 688137
3-(Methoxycarbonyl)cyclohexane-1-carboxylic acid
CID 317553
(1alpha,3alpha,5alpha)-1,3,5-Cyclohexanetricarboxylic Acid
CID 349732
1,3-Cyclohexanedicarboxylic acid, cis-
CID 6432255
1,3-Diethyl cyclohexane-1,3-dicarboxylate
CID 143870
Tert-butyl 3-(hydroxymethyl)cyclohexane-1-carboxylate
CID 14434501
1-Methylcyclohexane-1,3-dicarboxylic acid
CID 21559085
Dimethyl cyclohexane-1,3-dicarboxylate
CID 138896
Trimethyl cyclohexane-1,3,5-tricarboxylate
CID 247401
Triethyl pentane-1,3,5-tricarboxylate
CID 96488
Tetrahydro-2,6-dioxo-2H-pyran-3-propionic acid
CID 99033

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-ethoxycarbonylcyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-ethoxycarbonylcyclohexane-1-carboxylic acid (CID 11138105) is cis-(1S,3R)-3-ethoxycarbonylcyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-ethoxycarbonylcyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-ethoxycarbonylcyclohexane-1-carboxylic acid is CCOC(=O)[C@@H]1CCC[C@H](C(=O)O)C1.
What is the InChIKey of cis-(1S,3R)-3-ethoxycarbonylcyclohexane-1-carboxylic acid?
The InChIKey is WFXPHQCHMAPWEB-JGVFFNPUSA-N. The full InChI is InChI=1S/C10H16O4/c1-2-14-10(13)8-5-3-4-7(6-8)9(11)12/h7-8H,2-6H2,1H3,(H,11,12)/t7-,8+/m0/s1.
What are the key properties of cis-(1S,3R)-3-ethoxycarbonylcyclohexane-1-carboxylic acid?
cis-(1S,3R)-3-ethoxycarbonylcyclohexane-1-carboxylic acid has a molecular weight of 200.23 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-ethoxycarbonylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 11138105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).