(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) prop-2-enoate

C13H20O3 — CID 122518354

IUPAC(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) prop-2-enoate
SMILESC=CC(=O)OC1CC2CC(C2(C)C)C1(C)O
InChIInChI=1S/C13H20O3/c1-5-11(14)16-10-7-8-6-9(12(8,2)3)13(10,4)15/h5,8-10,15H,1,6-7H2,2-4H3
InChIKeyRPKVLACPNXFTBL-UHFFFAOYSA-N
MW224.30 g/mol
LogP1.90
Rot. Bonds2

About (2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) prop-2-enoate

(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) prop-2-enoate (PubChem CID 122518354) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) prop-2-enoate.

Molecular Properties

Compound Name(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) prop-2-enoate
PubChem CID122518354
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) prop-2-enoate
SMILESC=CC(=O)OC1CC2CC(C2(C)C)C1(C)O
InChIInChI=1S/C13H20O3/c1-5-11(14)16-10-7-8-6-9(12(8,2)3)13(10,4)15/h5,8-10,15H,1,6-7H2,2-4H3
InChIKeyRPKVLACPNXFTBL-UHFFFAOYSA-N
XLogP1.90
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.90
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 (2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) prop-2-enoate?
The IUPAC name of (2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) prop-2-enoate (CID 122518354) is (2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) prop-2-enoate.
What is the SMILES notation for (2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) prop-2-enoate?
The canonical SMILES for (2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) prop-2-enoate is C=CC(=O)OC1CC2CC(C2(C)C)C1(C)O.
What is the InChIKey of (2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) prop-2-enoate?
The InChIKey is RPKVLACPNXFTBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-5-11(14)16-10-7-8-6-9(12(8,2)3)13(10,4)15/h5,8-10,15H,1,6-7H2,2-4H3.
What are the key properties of (2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) prop-2-enoate?
(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) prop-2-enoate has a molecular weight of 224.30 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) prop-2-enoate is sourced from PubChem (CID 122518354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).