3-acetyloxy-5-(2-bicyclo[2.2.1]hept-5-enyl)pentanoic acid

C14H20O4 — CID 22456947

IUPAC3-acetyloxy-5-(2-bicyclo[2.2.1]hept-5-enyl)pentanoic acid
SMILESCC(=O)OC(CCC1CC2C=CC1C2)CC(=O)O
InChIInChI=1S/C14H20O4/c1-9(15)18-13(8-14(16)17)5-4-12-7-10-2-3-11(12)6-10/h2-3,10-13H,4-8H2,1H3,(H,16,17)
InChIKeyMNMFXACDCDAPRS-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.39
Rot. Bonds6

About 3-acetyloxy-5-(2-bicyclo[2.2.1]hept-5-enyl)pentanoic acid

3-acetyloxy-5-(2-bicyclo[2.2.1]hept-5-enyl)pentanoic acid (PubChem CID 22456947) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 3-acetyloxy-5-(2-bicyclo[2.2.1]hept-5-enyl)pentanoic acid.

Molecular Properties

Compound Name3-acetyloxy-5-(2-bicyclo[2.2.1]hept-5-enyl)pentanoic acid
PubChem CID22456947
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name3-acetyloxy-5-(2-bicyclo[2.2.1]hept-5-enyl)pentanoic acid
SMILESCC(=O)OC(CCC1CC2C=CC1C2)CC(=O)O
InChIInChI=1S/C14H20O4/c1-9(15)18-13(8-14(16)17)5-4-12-7-10-2-3-11(12)6-10/h2-3,10-13H,4-8H2,1H3,(H,16,17)
InChIKeyMNMFXACDCDAPRS-UHFFFAOYSA-N
XLogP2.39
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.39
H-Bond Donors ≤ 51
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-acetyloxy-5-(2-bicyclo[2.2.1]hept-5-enyl)pentanoic acid?
The IUPAC name of 3-acetyloxy-5-(2-bicyclo[2.2.1]hept-5-enyl)pentanoic acid (CID 22456947) is 3-acetyloxy-5-(2-bicyclo[2.2.1]hept-5-enyl)pentanoic acid.
What is the SMILES notation for 3-acetyloxy-5-(2-bicyclo[2.2.1]hept-5-enyl)pentanoic acid?
The canonical SMILES for 3-acetyloxy-5-(2-bicyclo[2.2.1]hept-5-enyl)pentanoic acid is CC(=O)OC(CCC1CC2C=CC1C2)CC(=O)O.
What is the InChIKey of 3-acetyloxy-5-(2-bicyclo[2.2.1]hept-5-enyl)pentanoic acid?
The InChIKey is MNMFXACDCDAPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-9(15)18-13(8-14(16)17)5-4-12-7-10-2-3-11(12)6-10/h2-3,10-13H,4-8H2,1H3,(H,16,17).
What are the key properties of 3-acetyloxy-5-(2-bicyclo[2.2.1]hept-5-enyl)pentanoic acid?
3-acetyloxy-5-(2-bicyclo[2.2.1]hept-5-enyl)pentanoic acid has a molecular weight of 252.31 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyloxy-5-(2-bicyclo[2.2.1]hept-5-enyl)pentanoic acid is sourced from PubChem (CID 22456947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).