3-acetyloxy-4-(2-bicyclo[2.2.1]hept-5-enyl)butanoic acid

C13H18O4 — CID 91204904

IUPAC3-acetyloxy-4-(2-bicyclo[2.2.1]hept-5-enyl)butanoic acid
SMILESCC(=O)OC(CC(=O)O)CC1CC2C=CC1C2
InChIInChI=1S/C13H18O4/c1-8(14)17-12(7-13(15)16)6-11-5-9-2-3-10(11)4-9/h2-3,9-12H,4-7H2,1H3,(H,15,16)
InChIKeyOKVXEKSLYYOFOV-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.00
Rot. Bonds5

About 3-acetyloxy-4-(2-bicyclo[2.2.1]hept-5-enyl)butanoic acid

3-acetyloxy-4-(2-bicyclo[2.2.1]hept-5-enyl)butanoic acid (PubChem CID 91204904) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 3-acetyloxy-4-(2-bicyclo[2.2.1]hept-5-enyl)butanoic acid.

Molecular Properties

Compound Name3-acetyloxy-4-(2-bicyclo[2.2.1]hept-5-enyl)butanoic acid
PubChem CID91204904
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name3-acetyloxy-4-(2-bicyclo[2.2.1]hept-5-enyl)butanoic acid
SMILESCC(=O)OC(CC(=O)O)CC1CC2C=CC1C2
InChIInChI=1S/C13H18O4/c1-8(14)17-12(7-13(15)16)6-11-5-9-2-3-10(11)4-9/h2-3,9-12H,4-7H2,1H3,(H,15,16)
InChIKeyOKVXEKSLYYOFOV-UHFFFAOYSA-N
XLogP2.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-ethyl-1-bicyclo[2.2.1]heptanyl) 3-acetyloxy-4-(2-bicyclo[2.2.1]hept-5-enyl)butanoate
CID 68741868
2-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid
CID 102120201
4-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylbut-2-enoic acid
CID 57210651
N-[[(2R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]acetamide
CID 130645148
7-(2-bicyclo[2.2.1]hept-5-enyl)heptyl acetate
CID 59748148
3-(2-bicyclo[2.2.1]hept-5-enyl)-2-oxopropanal
CID 57147896
3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2-iodoacetyl)oxypropanoic acid
CID 159487796
2-amino-3-(2-bicyclo[2.2.2]oct-5-enyl)propanoic acid
CID 170636666
[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl prop-2-enoate
CID 11816189
2-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-propan-2-ylamino]acetamide
CID 98166105
[(2S)-2-acetyloxy-3-carboxypropyl]-trimethylazanium
CID 18231
[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl] acetate
CID 1268036

Frequently Asked Questions

What is the IUPAC name of 3-acetyloxy-4-(2-bicyclo[2.2.1]hept-5-enyl)butanoic acid?
The IUPAC name of 3-acetyloxy-4-(2-bicyclo[2.2.1]hept-5-enyl)butanoic acid (CID 91204904) is 3-acetyloxy-4-(2-bicyclo[2.2.1]hept-5-enyl)butanoic acid.
What is the SMILES notation for 3-acetyloxy-4-(2-bicyclo[2.2.1]hept-5-enyl)butanoic acid?
The canonical SMILES for 3-acetyloxy-4-(2-bicyclo[2.2.1]hept-5-enyl)butanoic acid is CC(=O)OC(CC(=O)O)CC1CC2C=CC1C2.
What is the InChIKey of 3-acetyloxy-4-(2-bicyclo[2.2.1]hept-5-enyl)butanoic acid?
The InChIKey is OKVXEKSLYYOFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-8(14)17-12(7-13(15)16)6-11-5-9-2-3-10(11)4-9/h2-3,9-12H,4-7H2,1H3,(H,15,16).
What are the key properties of 3-acetyloxy-4-(2-bicyclo[2.2.1]hept-5-enyl)butanoic acid?
3-acetyloxy-4-(2-bicyclo[2.2.1]hept-5-enyl)butanoic acid has a molecular weight of 238.28 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyloxy-4-(2-bicyclo[2.2.1]hept-5-enyl)butanoic acid is sourced from PubChem (CID 91204904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).