3-(2-hexoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C16H24O4 — CID 150388927

IUPAC3-(2-hexoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCCCCCOC(=O)CC1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C16H24O4/c1-2-3-4-5-8-20-14(17)10-13-11-6-7-12(9-11)15(13)16(18)19/h6-7,11-13,15H,2-5,8-10H2,1H3,(H,18,19)
InChIKeyHBHGCWUNABETCG-UHFFFAOYSA-N
MW280.36 g/mol
LogP3.02
Rot. Bonds8

About 3-(2-hexoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-(2-hexoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 150388927) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is 3-(2-hexoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-hexoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID150388927
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name3-(2-hexoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCCCCCOC(=O)CC1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C16H24O4/c1-2-3-4-5-8-20-14(17)10-13-11-6-7-12(9-11)15(13)16(18)19/h6-7,11-13,15H,2-5,8-10H2,1H3,(H,18,19)
InChIKeyHBHGCWUNABETCG-UHFFFAOYSA-N
XLogP3.02
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.02
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

heptadecyl 3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 59913011
hexyl 2-(7-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)acetate
CID 155012101
dihexyl bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate
CID 171777447
3-(5-hydroxypentoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 22084482
3-(dioctylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 58722608
(1R,2S,3R,4S)-3-(dodecylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 40738604
(1R,2S,3R,4R)-3-(dipentylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98298333
(1R,2S,3R,4S)-3-(pentylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51419031
3-O-heptyl 2-O-hexyl 4-O-octyl 1-O-pentyl butane-1,2,3,4-tetracarboxylate
CID 21014875
dodecyl 2-[(1R,3S)-3-acetyl-2,2-dimethylcyclobutyl]acetate
CID 98529221
4,6-bis(heptoxycarbonyl)cyclohexane-1,3-dicarboxylic acid
CID 66984559
(1S,2S,3S,4R)-3-ethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 13005433

Frequently Asked Questions

What is the IUPAC name of 3-(2-hexoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-(2-hexoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 150388927) is 3-(2-hexoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-(2-hexoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-(2-hexoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CCCCCCOC(=O)CC1C2C=CC(C2)C1C(=O)O.
What is the InChIKey of 3-(2-hexoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is HBHGCWUNABETCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-2-3-4-5-8-20-14(17)10-13-11-6-7-12(9-11)15(13)16(18)19/h6-7,11-13,15H,2-5,8-10H2,1H3,(H,18,19).
What are the key properties of 3-(2-hexoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-(2-hexoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 280.36 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hexoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 150388927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).