6-hexoxycarbonylbicyclo[2.2.1]heptane-2-carboxylic acid

C15H24O4 — CID 23290292

IUPAC6-hexoxycarbonylbicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCCCCCOC(=O)C1CC2CC(C(=O)O)C1C2
InChIInChI=1S/C15H24O4/c1-2-3-4-5-6-19-15(18)13-9-10-7-11(13)12(8-10)14(16)17/h10-13H,2-9H2,1H3,(H,16,17)
InChIKeyMGGUVMXPKXFVDM-UHFFFAOYSA-N
MW268.35 g/mol
LogP2.86
Rot. Bonds7

About 6-hexoxycarbonylbicyclo[2.2.1]heptane-2-carboxylic acid

6-hexoxycarbonylbicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 23290292) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is 6-hexoxycarbonylbicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name6-hexoxycarbonylbicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID23290292
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name6-hexoxycarbonylbicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCCCCCOC(=O)C1CC2CC(C(=O)O)C1C2
InChIInChI=1S/C15H24O4/c1-2-3-4-5-6-19-15(18)13-9-10-7-11(13)12(8-10)14(16)17/h10-13H,2-9H2,1H3,(H,16,17)
InChIKeyMGGUVMXPKXFVDM-UHFFFAOYSA-N
XLogP2.86
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-hexoxycarbonylbicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 6-hexoxycarbonylbicyclo[2.2.1]heptane-2-carboxylic acid (CID 23290292) is 6-hexoxycarbonylbicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 6-hexoxycarbonylbicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 6-hexoxycarbonylbicyclo[2.2.1]heptane-2-carboxylic acid is CCCCCCOC(=O)C1CC2CC(C(=O)O)C1C2.
What is the InChIKey of 6-hexoxycarbonylbicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is MGGUVMXPKXFVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O4/c1-2-3-4-5-6-19-15(18)13-9-10-7-11(13)12(8-10)14(16)17/h10-13H,2-9H2,1H3,(H,16,17).
What are the key properties of 6-hexoxycarbonylbicyclo[2.2.1]heptane-2-carboxylic acid?
6-hexoxycarbonylbicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 268.35 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hexoxycarbonylbicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 23290292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).