3-(7-oxabicyclo[2.2.1]hept-2-en-1-yl)cyclohexane-1,2-dicarboxylic acid

C14H18O5 — CID 22618983

IUPAC3-(7-oxabicyclo[2.2.1]hept-2-en-1-yl)cyclohexane-1,2-dicarboxylic acid
SMILESO=C(O)C1CCCC(C23C=CC(CC2)O3)C1C(=O)O
InChIInChI=1S/C14H18O5/c15-12(16)9-2-1-3-10(11(9)13(17)18)14-6-4-8(19-14)5-7-14/h4,6,8-11H,1-3,5,7H2,(H,15,16)(H,17,18)
InChIKeyYILPNMSBANTZPB-UHFFFAOYSA-N
MW266.29 g/mol
LogP1.68
Rot. Bonds3

About 3-(7-oxabicyclo[2.2.1]hept-2-en-1-yl)cyclohexane-1,2-dicarboxylic acid

3-(7-oxabicyclo[2.2.1]hept-2-en-1-yl)cyclohexane-1,2-dicarboxylic acid (PubChem CID 22618983) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is 3-(7-oxabicyclo[2.2.1]hept-2-en-1-yl)cyclohexane-1,2-dicarboxylic acid.

Molecular Properties

Compound Name3-(7-oxabicyclo[2.2.1]hept-2-en-1-yl)cyclohexane-1,2-dicarboxylic acid
PubChem CID22618983
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name3-(7-oxabicyclo[2.2.1]hept-2-en-1-yl)cyclohexane-1,2-dicarboxylic acid
SMILESO=C(O)C1CCCC(C23C=CC(CC2)O3)C1C(=O)O
InChIInChI=1S/C14H18O5/c15-12(16)9-2-1-3-10(11(9)13(17)18)14-6-4-8(19-14)5-7-14/h4,6,8-11H,1-3,5,7H2,(H,15,16)(H,17,18)
InChIKeyYILPNMSBANTZPB-UHFFFAOYSA-N
XLogP1.68
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(7-oxabicyclo[2.2.1]hept-2-en-1-yl)cyclohexane-1,2-dicarboxylic acid?
The IUPAC name of 3-(7-oxabicyclo[2.2.1]hept-2-en-1-yl)cyclohexane-1,2-dicarboxylic acid (CID 22618983) is 3-(7-oxabicyclo[2.2.1]hept-2-en-1-yl)cyclohexane-1,2-dicarboxylic acid.
What is the SMILES notation for 3-(7-oxabicyclo[2.2.1]hept-2-en-1-yl)cyclohexane-1,2-dicarboxylic acid?
The canonical SMILES for 3-(7-oxabicyclo[2.2.1]hept-2-en-1-yl)cyclohexane-1,2-dicarboxylic acid is O=C(O)C1CCCC(C23C=CC(CC2)O3)C1C(=O)O.
What is the InChIKey of 3-(7-oxabicyclo[2.2.1]hept-2-en-1-yl)cyclohexane-1,2-dicarboxylic acid?
The InChIKey is YILPNMSBANTZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5/c15-12(16)9-2-1-3-10(11(9)13(17)18)14-6-4-8(19-14)5-7-14/h4,6,8-11H,1-3,5,7H2,(H,15,16)(H,17,18).
What are the key properties of 3-(7-oxabicyclo[2.2.1]hept-2-en-1-yl)cyclohexane-1,2-dicarboxylic acid?
3-(7-oxabicyclo[2.2.1]hept-2-en-1-yl)cyclohexane-1,2-dicarboxylic acid has a molecular weight of 266.29 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-oxabicyclo[2.2.1]hept-2-en-1-yl)cyclohexane-1,2-dicarboxylic acid is sourced from PubChem (CID 22618983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).