propan-2-yl (1R,5S)-5-hydroxycyclohex-3-ene-1-carboxylate

C10H16O3 — CID 155431026

IUPACpropan-2-yl (1R,5S)-5-hydroxycyclohex-3-ene-1-carboxylate
SMILESCC(C)OC(=O)[C@@H]1CC=C[C@@H](O)C1
InChIInChI=1S/C10H16O3/c1-7(2)13-10(12)8-4-3-5-9(11)6-8/h3,5,7-9,11H,4,6H2,1-2H3/t8-,9-/m1/s1
InChIKeyATQZDLCYWYCOQO-RKDXNWHRSA-N
MW184.24 g/mol
LogP1.27
Rot. Bonds2

About propan-2-yl (1R,5S)-5-hydroxycyclohex-3-ene-1-carboxylate

propan-2-yl (1R,5S)-5-hydroxycyclohex-3-ene-1-carboxylate (PubChem CID 155431026) has the molecular formula C10H16O3 and a molecular weight of 184.24 g/mol. Its IUPAC name is propan-2-yl (1R,5S)-5-hydroxycyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (1R,5S)-5-hydroxycyclohex-3-ene-1-carboxylate
PubChem CID155431026
Molecular FormulaC10H16O3
Molecular Weight184.24 g/mol
Exact Mass184.11
IUPAC Namepropan-2-yl (1R,5S)-5-hydroxycyclohex-3-ene-1-carboxylate
SMILESCC(C)OC(=O)[C@@H]1CC=C[C@@H](O)C1
InChIInChI=1S/C10H16O3/c1-7(2)13-10(12)8-4-3-5-9(11)6-8/h3,5,7-9,11H,4,6H2,1-2H3/t8-,9-/m1/s1
InChIKeyATQZDLCYWYCOQO-RKDXNWHRSA-N
XLogP1.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze propan-2-yl (1R,5S)-5-hydroxycyclohex-3-ene-1-carboxylate 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 propan-2-yl (1R,5S)-5-hydroxycyclohex-3-ene-1-carboxylate?
The IUPAC name of propan-2-yl (1R,5S)-5-hydroxycyclohex-3-ene-1-carboxylate (CID 155431026) is propan-2-yl (1R,5S)-5-hydroxycyclohex-3-ene-1-carboxylate.
What is the SMILES notation for propan-2-yl (1R,5S)-5-hydroxycyclohex-3-ene-1-carboxylate?
The canonical SMILES for propan-2-yl (1R,5S)-5-hydroxycyclohex-3-ene-1-carboxylate is CC(C)OC(=O)[C@@H]1CC=C[C@@H](O)C1.
What is the InChIKey of propan-2-yl (1R,5S)-5-hydroxycyclohex-3-ene-1-carboxylate?
The InChIKey is ATQZDLCYWYCOQO-RKDXNWHRSA-N. The full InChI is InChI=1S/C10H16O3/c1-7(2)13-10(12)8-4-3-5-9(11)6-8/h3,5,7-9,11H,4,6H2,1-2H3/t8-,9-/m1/s1.
What are the key properties of propan-2-yl (1R,5S)-5-hydroxycyclohex-3-ene-1-carboxylate?
propan-2-yl (1R,5S)-5-hydroxycyclohex-3-ene-1-carboxylate has a molecular weight of 184.24 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (1R,5S)-5-hydroxycyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 155431026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).