propyl 3-(2-hydroxycyclohexyl)oxy-2-methylprop-2-enoate

C13H22O4 — CID 135383531

IUPACpropyl 3-(2-hydroxycyclohexyl)oxy-2-methylprop-2-enoate
SMILESCCCOC(=O)C(C)=COC1CCCCC1O
InChIInChI=1S/C13H22O4/c1-3-8-16-13(15)10(2)9-17-12-7-5-4-6-11(12)14/h9,11-12,14H,3-8H2,1-2H3
InChIKeySHKONKLAFDIFCU-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.16
Rot. Bonds5

About propyl 3-(2-hydroxycyclohexyl)oxy-2-methylprop-2-enoate

propyl 3-(2-hydroxycyclohexyl)oxy-2-methylprop-2-enoate (PubChem CID 135383531) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is propyl 3-(2-hydroxycyclohexyl)oxy-2-methylprop-2-enoate.

Molecular Properties

Compound Namepropyl 3-(2-hydroxycyclohexyl)oxy-2-methylprop-2-enoate
PubChem CID135383531
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Namepropyl 3-(2-hydroxycyclohexyl)oxy-2-methylprop-2-enoate
SMILESCCCOC(=O)C(C)=COC1CCCCC1O
InChIInChI=1S/C13H22O4/c1-3-8-16-13(15)10(2)9-17-12-7-5-4-6-11(12)14/h9,11-12,14H,3-8H2,1-2H3
InChIKeySHKONKLAFDIFCU-UHFFFAOYSA-N
XLogP2.16
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.16
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'}

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Frequently Asked Questions

What is the IUPAC name of propyl 3-(2-hydroxycyclohexyl)oxy-2-methylprop-2-enoate?
The IUPAC name of propyl 3-(2-hydroxycyclohexyl)oxy-2-methylprop-2-enoate (CID 135383531) is propyl 3-(2-hydroxycyclohexyl)oxy-2-methylprop-2-enoate.
What is the SMILES notation for propyl 3-(2-hydroxycyclohexyl)oxy-2-methylprop-2-enoate?
The canonical SMILES for propyl 3-(2-hydroxycyclohexyl)oxy-2-methylprop-2-enoate is CCCOC(=O)C(C)=COC1CCCCC1O.
What is the InChIKey of propyl 3-(2-hydroxycyclohexyl)oxy-2-methylprop-2-enoate?
The InChIKey is SHKONKLAFDIFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-3-8-16-13(15)10(2)9-17-12-7-5-4-6-11(12)14/h9,11-12,14H,3-8H2,1-2H3.
What are the key properties of propyl 3-(2-hydroxycyclohexyl)oxy-2-methylprop-2-enoate?
propyl 3-(2-hydroxycyclohexyl)oxy-2-methylprop-2-enoate has a molecular weight of 242.31 g/mol, XLogP of 2.16, 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)oxy-2-methylprop-2-enoate is sourced from PubChem (CID 135383531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).