3-(oxolan-2-ylmethoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C14H18O5 — CID 2918844

IUPAC3-(oxolan-2-ylmethoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)C1C(=O)OCC1CCCO1
InChIInChI=1S/C14H18O5/c15-13(16)11-8-3-4-9(6-8)12(11)14(17)19-7-10-2-1-5-18-10/h3-4,8-12H,1-2,5-7H2,(H,15,16)
InChIKeyJODYRQMUZSXWIR-UHFFFAOYSA-N
MW266.29 g/mol
LogP1.23
Rot. Bonds4

About 3-(oxolan-2-ylmethoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-(oxolan-2-ylmethoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 2918844) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is 3-(oxolan-2-ylmethoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(oxolan-2-ylmethoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID2918844
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name3-(oxolan-2-ylmethoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)C1C(=O)OCC1CCCO1
InChIInChI=1S/C14H18O5/c15-13(16)11-8-3-4-9(6-8)12(11)14(17)19-7-10-2-1-5-18-10/h3-4,8-12H,1-2,5-7H2,(H,15,16)
InChIKeyJODYRQMUZSXWIR-UHFFFAOYSA-N
XLogP1.23
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

13H18O4 Bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid, 2-butyl ester
CID 22172297
3-[(2-Methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 15508719
Bis(2,3-epoxypropyl) bicyclo(2.2.1)hept-5-ene-2,3-dicarboxylate
CID 86693
[4,4-Difluoro-5-hydroxy-5-(trifluoromethyl)oxolan-2-yl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 57676691
3-(1,1,1,3,3,3-Hexafluoropropan-2-yloxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 57682256
Isopropyl hydrogen (2s,3s)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 129739737
t-Butyl hydrogen (2s,3s)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 129739908
Butyl hydrogen (2s,3s)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 129739967
Isobutyl hydrogen (2s,3s)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 129740065
Cyclohexyl hydrogen (2s,3s)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 129740070
Propyl hydrogen (2s,3s)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 129740248
(2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 139247998

Frequently Asked Questions

What is the IUPAC name of 3-(oxolan-2-ylmethoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-(oxolan-2-ylmethoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 2918844) is 3-(oxolan-2-ylmethoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-(oxolan-2-ylmethoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-(oxolan-2-ylmethoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)C1C2C=CC(C2)C1C(=O)OCC1CCCO1.
What is the InChIKey of 3-(oxolan-2-ylmethoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is JODYRQMUZSXWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5/c15-13(16)11-8-3-4-9(6-8)12(11)14(17)19-7-10-2-1-5-18-10/h3-4,8-12H,1-2,5-7H2,(H,15,16).
What are the key properties of 3-(oxolan-2-ylmethoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-(oxolan-2-ylmethoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 266.29 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxolan-2-ylmethoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 2918844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).