trans-(1S,3S)-3-ethoxycarbonylcyclohexane-1-carboxylic acid

C10H16O4 — CID 57263467

IUPACtrans-(1S,3S)-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-YUMQZZPRSA-N
MW200.23 g/mol
LogP1.44
Rot. Bonds3

About trans-(1S,3S)-3-ethoxycarbonylcyclohexane-1-carboxylic acid

trans-(1S,3S)-3-ethoxycarbonylcyclohexane-1-carboxylic acid (PubChem CID 57263467) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is trans-(1S,3S)-3-ethoxycarbonylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-ethoxycarbonylcyclohexane-1-carboxylic acid
PubChem CID57263467
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Nametrans-(1S,3S)-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-YUMQZZPRSA-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

Analyze trans-(1S,3S)-3-ethoxycarbonylcyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-ethoxycarbonylcyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-ethoxycarbonylcyclohexane-1-carboxylic acid (CID 57263467) is trans-(1S,3S)-3-ethoxycarbonylcyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-ethoxycarbonylcyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-ethoxycarbonylcyclohexane-1-carboxylic acid is CCOC(=O)[C@H]1CCC[C@H](C(=O)O)C1.
What is the InChIKey of trans-(1S,3S)-3-ethoxycarbonylcyclohexane-1-carboxylic acid?
The InChIKey is WFXPHQCHMAPWEB-YUMQZZPRSA-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 trans-(1S,3S)-3-ethoxycarbonylcyclohexane-1-carboxylic acid?
trans-(1S,3S)-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 trans-(1S,3S)-3-ethoxycarbonylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 57263467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).