(1R,2R,3S)-2-ethenyl-3-ethoxycarbonylcyclohexane-1-carboxylic acid

C12H18O4 — CID 10823114

IUPAC(1R,2R,3S)-2-ethenyl-3-ethoxycarbonylcyclohexane-1-carboxylic acid
SMILESC=C[C@H]1[C@@H](C(=O)OCC)CCC[C@H]1C(=O)O
InChIInChI=1S/C12H18O4/c1-3-8-9(11(13)14)6-5-7-10(8)12(15)16-4-2/h3,8-10H,1,4-7H2,2H3,(H,13,14)/t8-,9-,10+/m1/s1
InChIKeyITCYAWTYLZURJC-BBBLOLIVSA-N
MW226.27 g/mol
LogP1.85
Rot. Bonds4

About (1R,2R,3S)-2-ethenyl-3-ethoxycarbonylcyclohexane-1-carboxylic acid

(1R,2R,3S)-2-ethenyl-3-ethoxycarbonylcyclohexane-1-carboxylic acid (PubChem CID 10823114) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is (1R,2R,3S)-2-ethenyl-3-ethoxycarbonylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3S)-2-ethenyl-3-ethoxycarbonylcyclohexane-1-carboxylic acid
PubChem CID10823114
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name(1R,2R,3S)-2-ethenyl-3-ethoxycarbonylcyclohexane-1-carboxylic acid
SMILESC=C[C@H]1[C@@H](C(=O)OCC)CCC[C@H]1C(=O)O
InChIInChI=1S/C12H18O4/c1-3-8-9(11(13)14)6-5-7-10(8)12(15)16-4-2/h3,8-10H,1,4-7H2,2H3,(H,13,14)/t8-,9-,10+/m1/s1
InChIKeyITCYAWTYLZURJC-BBBLOLIVSA-N
XLogP1.85
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S)-2-ethenyl-3-ethoxycarbonylcyclohexane-1-carboxylic acid?
The IUPAC name of (1R,2R,3S)-2-ethenyl-3-ethoxycarbonylcyclohexane-1-carboxylic acid (CID 10823114) is (1R,2R,3S)-2-ethenyl-3-ethoxycarbonylcyclohexane-1-carboxylic acid.
What is the SMILES notation for (1R,2R,3S)-2-ethenyl-3-ethoxycarbonylcyclohexane-1-carboxylic acid?
The canonical SMILES for (1R,2R,3S)-2-ethenyl-3-ethoxycarbonylcyclohexane-1-carboxylic acid is C=C[C@H]1[C@@H](C(=O)OCC)CCC[C@H]1C(=O)O.
What is the InChIKey of (1R,2R,3S)-2-ethenyl-3-ethoxycarbonylcyclohexane-1-carboxylic acid?
The InChIKey is ITCYAWTYLZURJC-BBBLOLIVSA-N. The full InChI is InChI=1S/C12H18O4/c1-3-8-9(11(13)14)6-5-7-10(8)12(15)16-4-2/h3,8-10H,1,4-7H2,2H3,(H,13,14)/t8-,9-,10+/m1/s1.
What are the key properties of (1R,2R,3S)-2-ethenyl-3-ethoxycarbonylcyclohexane-1-carboxylic acid?
(1R,2R,3S)-2-ethenyl-3-ethoxycarbonylcyclohexane-1-carboxylic acid has a molecular weight of 226.27 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S)-2-ethenyl-3-ethoxycarbonylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 10823114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).