prop-2-enyl 1,2,2,3-tetrahydroxycyclohexane-1-carboxylate

C10H16O6 — CID 66787138

IUPACprop-2-enyl 1,2,2,3-tetrahydroxycyclohexane-1-carboxylate
SMILESC=CCOC(=O)C1(O)CCCC(O)C1(O)O
InChIInChI=1S/C10H16O6/c1-2-6-16-8(12)9(13)5-3-4-7(11)10(9,14)15/h2,7,11,13-15H,1,3-6H2
InChIKeyMXRXFYZKDDMNHI-UHFFFAOYSA-N
MW232.23 g/mol
LogP-1.33
Rot. Bonds3

About prop-2-enyl 1,2,2,3-tetrahydroxycyclohexane-1-carboxylate

prop-2-enyl 1,2,2,3-tetrahydroxycyclohexane-1-carboxylate (PubChem CID 66787138) has the molecular formula C10H16O6 and a molecular weight of 232.23 g/mol. Its IUPAC name is prop-2-enyl 1,2,2,3-tetrahydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 1,2,2,3-tetrahydroxycyclohexane-1-carboxylate
PubChem CID66787138
Molecular FormulaC10H16O6
Molecular Weight232.23 g/mol
Exact Mass232.09
IUPAC Nameprop-2-enyl 1,2,2,3-tetrahydroxycyclohexane-1-carboxylate
SMILESC=CCOC(=O)C1(O)CCCC(O)C1(O)O
InChIInChI=1S/C10H16O6/c1-2-6-16-8(12)9(13)5-3-4-7(11)10(9,14)15/h2,7,11,13-15H,1,3-6H2
InChIKeyMXRXFYZKDDMNHI-UHFFFAOYSA-N
XLogP-1.33
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 5-1.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze prop-2-enyl 1,2,2,3-tetrahydroxycyclohexane-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 prop-2-enyl 1,2,2,3-tetrahydroxycyclohexane-1-carboxylate?
The IUPAC name of prop-2-enyl 1,2,2,3-tetrahydroxycyclohexane-1-carboxylate (CID 66787138) is prop-2-enyl 1,2,2,3-tetrahydroxycyclohexane-1-carboxylate.
What is the SMILES notation for prop-2-enyl 1,2,2,3-tetrahydroxycyclohexane-1-carboxylate?
The canonical SMILES for prop-2-enyl 1,2,2,3-tetrahydroxycyclohexane-1-carboxylate is C=CCOC(=O)C1(O)CCCC(O)C1(O)O.
What is the InChIKey of prop-2-enyl 1,2,2,3-tetrahydroxycyclohexane-1-carboxylate?
The InChIKey is MXRXFYZKDDMNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O6/c1-2-6-16-8(12)9(13)5-3-4-7(11)10(9,14)15/h2,7,11,13-15H,1,3-6H2.
What are the key properties of prop-2-enyl 1,2,2,3-tetrahydroxycyclohexane-1-carboxylate?
prop-2-enyl 1,2,2,3-tetrahydroxycyclohexane-1-carboxylate has a molecular weight of 232.23 g/mol, XLogP of -1.33, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 1,2,2,3-tetrahydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 66787138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).