8-[[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methoxy]-8-oxooctanoic acid

C16H24O4 — CID 171393617

IUPAC8-[[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methoxy]-8-oxooctanoic acid
SMILESO=C(O)CCCCCCC(=O)OCC1C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C16H24O4/c17-15(18)5-3-1-2-4-6-16(19)20-11-14-10-12-7-8-13(14)9-12/h7-8,12-14H,1-6,9-11H2,(H,17,18)/t12-,13+,14?/m1/s1
InChIKeyPPTTVGZJEVGVFO-AMIUJLCOSA-N
MW280.36 g/mol
LogP3.17
Rot. Bonds9

About 8-[[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methoxy]-8-oxooctanoic acid

8-[[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methoxy]-8-oxooctanoic acid (PubChem CID 171393617) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is 8-[[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methoxy]-8-oxooctanoic acid.

Molecular Properties

Compound Name8-[[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methoxy]-8-oxooctanoic acid
PubChem CID171393617
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name8-[[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methoxy]-8-oxooctanoic acid
SMILESO=C(O)CCCCCCC(=O)OCC1C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C16H24O4/c17-15(18)5-3-1-2-4-6-16(19)20-11-14-10-12-7-8-13(14)9-12/h7-8,12-14H,1-6,9-11H2,(H,17,18)/t12-,13+,14?/m1/s1
InChIKeyPPTTVGZJEVGVFO-AMIUJLCOSA-N
XLogP3.17
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methoxy]-8-oxooctanoic acid?
The IUPAC name of 8-[[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methoxy]-8-oxooctanoic acid (CID 171393617) is 8-[[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methoxy]-8-oxooctanoic acid.
What is the SMILES notation for 8-[[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methoxy]-8-oxooctanoic acid?
The canonical SMILES for 8-[[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methoxy]-8-oxooctanoic acid is O=C(O)CCCCCCC(=O)OCC1C[C@@H]2C=C[C@H]1C2.
What is the InChIKey of 8-[[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methoxy]-8-oxooctanoic acid?
The InChIKey is PPTTVGZJEVGVFO-AMIUJLCOSA-N. The full InChI is InChI=1S/C16H24O4/c17-15(18)5-3-1-2-4-6-16(19)20-11-14-10-12-7-8-13(14)9-12/h7-8,12-14H,1-6,9-11H2,(H,17,18)/t12-,13+,14?/m1/s1.
What are the key properties of 8-[[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methoxy]-8-oxooctanoic acid?
8-[[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methoxy]-8-oxooctanoic acid has a molecular weight of 280.36 g/mol, XLogP of 3.17, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methoxy]-8-oxooctanoic acid is sourced from PubChem (CID 171393617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).