2-(2-butoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C14H20O4 — CID 22172317

IUPAC2-(2-butoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCCCOC(=O)CC1(C(=O)O)CC2C=CC1C2
InChIInChI=1S/C14H20O4/c1-2-3-6-18-12(15)9-14(13(16)17)8-10-4-5-11(14)7-10/h4-5,10-11H,2-3,6-9H2,1H3,(H,16,17)
InChIKeyZZTNBFIVIBSXJM-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.39
Rot. Bonds6

About 2-(2-butoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

2-(2-butoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 22172317) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-(2-butoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name2-(2-butoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID22172317
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name2-(2-butoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCCCOC(=O)CC1(C(=O)O)CC2C=CC1C2
InChIInChI=1S/C14H20O4/c1-2-3-6-18-12(15)9-14(13(16)17)8-10-4-5-11(14)7-10/h4-5,10-11H,2-3,6-9H2,1H3,(H,16,17)
InChIKeyZZTNBFIVIBSXJM-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(2-amino-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 117100339
(1R,2R,4R)-2-(2-methylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 130934634
2-(carboxymethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;tetracyclo[6.2.1.13,6.02,7]dodec-4-ene
CID 131725725
2-[1-(2-butoxy-2-oxoethyl)cyclopentyl]acetic acid
CID 71030728
dibutyl 2,3-di(propan-2-yl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 141232397
(2-butyl-2-bicyclo[2.2.1]hept-5-enyl)methanol
CID 139996139
butyl (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11074293
N-[(1S,2S,4S)-2-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]hexadecanamide
CID 15747865
3-butoxy-3-oxopropanoic acid
CID 21201188
ethyl 2-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 69241051
butyl 3,3-difluorocyclobutane-1-carboxylate
CID 59382823
butyl hydrogen carbonate
CID 157271096

Frequently Asked Questions

What is the IUPAC name of 2-(2-butoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 2-(2-butoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 22172317) is 2-(2-butoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 2-(2-butoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 2-(2-butoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CCCCOC(=O)CC1(C(=O)O)CC2C=CC1C2.
What is the InChIKey of 2-(2-butoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is ZZTNBFIVIBSXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-2-3-6-18-12(15)9-14(13(16)17)8-10-4-5-11(14)7-10/h4-5,10-11H,2-3,6-9H2,1H3,(H,16,17).
What are the key properties of 2-(2-butoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
2-(2-butoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic 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 2-(2-butoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 22172317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).