(1,2-dihydroxy-2-bicyclo[2.2.1]heptanyl) prop-2-enoate

C10H14O4 — CID 141160177

IUPAC(1,2-dihydroxy-2-bicyclo[2.2.1]heptanyl) prop-2-enoate
SMILESC=CC(=O)OC1(O)CC2CCC1(O)C2
InChIInChI=1S/C10H14O4/c1-2-8(11)14-10(13)6-7-3-4-9(10,12)5-7/h2,7,12-13H,1,3-6H2
InChIKeyZTHVLKUMSAZXEG-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.34
Rot. Bonds2

About (1,2-dihydroxy-2-bicyclo[2.2.1]heptanyl) prop-2-enoate

(1,2-dihydroxy-2-bicyclo[2.2.1]heptanyl) prop-2-enoate (PubChem CID 141160177) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is (1,2-dihydroxy-2-bicyclo[2.2.1]heptanyl) prop-2-enoate.

Molecular Properties

Compound Name(1,2-dihydroxy-2-bicyclo[2.2.1]heptanyl) prop-2-enoate
PubChem CID141160177
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name(1,2-dihydroxy-2-bicyclo[2.2.1]heptanyl) prop-2-enoate
SMILESC=CC(=O)OC1(O)CC2CCC1(O)C2
InChIInChI=1S/C10H14O4/c1-2-8(11)14-10(13)6-7-3-4-9(10,12)5-7/h2,7,12-13H,1,3-6H2
InChIKeyZTHVLKUMSAZXEG-UHFFFAOYSA-N
XLogP0.34
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(Oxan-2-yloxy)bicyclo[2.2.1]heptan-1-ol;prop-2-enoic acid
CID 67004799
(1,2-Dihydroxy-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate
CID 140380111
(2-Hydroxy-1-bicyclo[2.2.1]heptanyl) prop-2-enoate
CID 140551082
(3-Hydroxy-2-bicyclo[2.2.1]heptanyl) prop-2-enoate
CID 148176525
(1-Prop-2-enoyloxy-2-bicyclo[2.2.1]heptanyl) prop-2-enoate
CID 151394050

Frequently Asked Questions

What is the IUPAC name of (1,2-dihydroxy-2-bicyclo[2.2.1]heptanyl) prop-2-enoate?
The IUPAC name of (1,2-dihydroxy-2-bicyclo[2.2.1]heptanyl) prop-2-enoate (CID 141160177) is (1,2-dihydroxy-2-bicyclo[2.2.1]heptanyl) prop-2-enoate.
What is the SMILES notation for (1,2-dihydroxy-2-bicyclo[2.2.1]heptanyl) prop-2-enoate?
The canonical SMILES for (1,2-dihydroxy-2-bicyclo[2.2.1]heptanyl) prop-2-enoate is C=CC(=O)OC1(O)CC2CCC1(O)C2.
What is the InChIKey of (1,2-dihydroxy-2-bicyclo[2.2.1]heptanyl) prop-2-enoate?
The InChIKey is ZTHVLKUMSAZXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-2-8(11)14-10(13)6-7-3-4-9(10,12)5-7/h2,7,12-13H,1,3-6H2.
What are the key properties of (1,2-dihydroxy-2-bicyclo[2.2.1]heptanyl) prop-2-enoate?
(1,2-dihydroxy-2-bicyclo[2.2.1]heptanyl) prop-2-enoate has a molecular weight of 198.22 g/mol, XLogP of 0.34, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2-dihydroxy-2-bicyclo[2.2.1]heptanyl) prop-2-enoate is sourced from PubChem (CID 141160177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).