propyl 3-(2-hydroxycyclohexyl)oxyprop-2-enoate

C12H20O4 — CID 135383641

IUPACpropyl 3-(2-hydroxycyclohexyl)oxyprop-2-enoate
SMILESCCCOC(=O)C=COC1CCCCC1O
InChIInChI=1S/C12H20O4/c1-2-8-16-12(14)7-9-15-11-6-4-3-5-10(11)13/h7,9-11,13H,2-6,8H2,1H3
InChIKeyYJFRVTKNNMRUAF-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.77
Rot. Bonds5

About propyl 3-(2-hydroxycyclohexyl)oxyprop-2-enoate

propyl 3-(2-hydroxycyclohexyl)oxyprop-2-enoate (PubChem CID 135383641) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is propyl 3-(2-hydroxycyclohexyl)oxyprop-2-enoate.

Molecular Properties

Compound Namepropyl 3-(2-hydroxycyclohexyl)oxyprop-2-enoate
PubChem CID135383641
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Namepropyl 3-(2-hydroxycyclohexyl)oxyprop-2-enoate
SMILESCCCOC(=O)C=COC1CCCCC1O
InChIInChI=1S/C12H20O4/c1-2-8-16-12(14)7-9-15-11-6-4-3-5-10(11)13/h7,9-11,13H,2-6,8H2,1H3
InChIKeyYJFRVTKNNMRUAF-UHFFFAOYSA-N
XLogP1.77
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze propyl 3-(2-hydroxycyclohexyl)oxyprop-2-enoate 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 propyl 3-(2-hydroxycyclohexyl)oxyprop-2-enoate?
The IUPAC name of propyl 3-(2-hydroxycyclohexyl)oxyprop-2-enoate (CID 135383641) is propyl 3-(2-hydroxycyclohexyl)oxyprop-2-enoate.
What is the SMILES notation for propyl 3-(2-hydroxycyclohexyl)oxyprop-2-enoate?
The canonical SMILES for propyl 3-(2-hydroxycyclohexyl)oxyprop-2-enoate is CCCOC(=O)C=COC1CCCCC1O.
What is the InChIKey of propyl 3-(2-hydroxycyclohexyl)oxyprop-2-enoate?
The InChIKey is YJFRVTKNNMRUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-2-8-16-12(14)7-9-15-11-6-4-3-5-10(11)13/h7,9-11,13H,2-6,8H2,1H3.
What are the key properties of propyl 3-(2-hydroxycyclohexyl)oxyprop-2-enoate?
propyl 3-(2-hydroxycyclohexyl)oxyprop-2-enoate has a molecular weight of 228.29 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-(2-hydroxycyclohexyl)oxyprop-2-enoate is sourced from PubChem (CID 135383641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).