(5-hydroxy-2-bicyclo[2.2.1]heptanyl) prop-2-enoate

C10H14O3 — CID 20727695

IUPAC(5-hydroxy-2-bicyclo[2.2.1]heptanyl) prop-2-enoate
SMILESC=CC(=O)OC1CC2CC1CC2O
InChIInChI=1S/C10H14O3/c1-2-10(12)13-9-5-6-3-7(9)4-8(6)11/h2,6-9,11H,1,3-5H2
InChIKeyFVYXAPCXUJSMDI-UHFFFAOYSA-N
MW182.22 g/mol
LogP0.88
Rot. Bonds2

About (5-hydroxy-2-bicyclo[2.2.1]heptanyl) prop-2-enoate

(5-hydroxy-2-bicyclo[2.2.1]heptanyl) prop-2-enoate (PubChem CID 20727695) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is (5-hydroxy-2-bicyclo[2.2.1]heptanyl) prop-2-enoate.

Molecular Properties

Compound Name(5-hydroxy-2-bicyclo[2.2.1]heptanyl) prop-2-enoate
PubChem CID20727695
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name(5-hydroxy-2-bicyclo[2.2.1]heptanyl) prop-2-enoate
SMILESC=CC(=O)OC1CC2CC1CC2O
InChIInChI=1S/C10H14O3/c1-2-10(12)13-9-5-6-3-7(9)4-8(6)11/h2,6-9,11H,1,3-5H2
InChIKeyFVYXAPCXUJSMDI-UHFFFAOYSA-N
XLogP0.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-hydroxy-2-bicyclo[2.2.1]heptanyl) prop-2-enoate?
The IUPAC name of (5-hydroxy-2-bicyclo[2.2.1]heptanyl) prop-2-enoate (CID 20727695) is (5-hydroxy-2-bicyclo[2.2.1]heptanyl) prop-2-enoate.
What is the SMILES notation for (5-hydroxy-2-bicyclo[2.2.1]heptanyl) prop-2-enoate?
The canonical SMILES for (5-hydroxy-2-bicyclo[2.2.1]heptanyl) prop-2-enoate is C=CC(=O)OC1CC2CC1CC2O.
What is the InChIKey of (5-hydroxy-2-bicyclo[2.2.1]heptanyl) prop-2-enoate?
The InChIKey is FVYXAPCXUJSMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-2-10(12)13-9-5-6-3-7(9)4-8(6)11/h2,6-9,11H,1,3-5H2.
What are the key properties of (5-hydroxy-2-bicyclo[2.2.1]heptanyl) prop-2-enoate?
(5-hydroxy-2-bicyclo[2.2.1]heptanyl) prop-2-enoate has a molecular weight of 182.22 g/mol, XLogP of 0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxy-2-bicyclo[2.2.1]heptanyl) prop-2-enoate is sourced from PubChem (CID 20727695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).