3-(4-carboxybutyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C13H18O4 — CID 59748021

IUPAC3-(4-carboxybutyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)CCCCC1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C13H18O4/c14-11(15)4-2-1-3-10-8-5-6-9(7-8)12(10)13(16)17/h5-6,8-10,12H,1-4,7H2,(H,14,15)(H,16,17)
InChIKeyRGYUFZBTKXFINV-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.15
Rot. Bonds6

About 3-(4-carboxybutyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-(4-carboxybutyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 59748021) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 3-(4-carboxybutyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-carboxybutyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID59748021
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name3-(4-carboxybutyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)CCCCC1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C13H18O4/c14-11(15)4-2-1-3-10-8-5-6-9(7-8)12(10)13(16)17/h5-6,8-10,12H,1-4,7H2,(H,14,15)(H,16,17)
InChIKeyRGYUFZBTKXFINV-UHFFFAOYSA-N
XLogP2.15
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

6-(3-propanoyl-2-bicyclo[2.2.1]hept-5-enyl)hexan-2-one
CID 59748332
bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;carbon monoxide
CID 88516165
bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;silver
CID 58884336
2-(4-carboxybutyl)-3-undecylcyclopropane-1-carboxylic acid
CID 70491497
(1R,2S,3R,4R)-3-[bis(carboxymethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98618799
5-(11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-en-9-yl)pentanoic acid
CID 141353375
8-[(1R,2R,3S,5R)-2-(2-carboxy-2-oxoethyl)-3,5-dihydroxycyclopentyl]octanoic acid
CID 123297502
6-cyclopenta-2,4-dien-1-ylhexanoic acid
CID 12645352
3-(2-hexoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 150388927
(1R,2S,3R,4S)-3-[4-[[(1R,2S,3R,4R)-3-carboxybicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]butylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100730550
(1S,2R,4R)-3-propanoylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 130996457
7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-(hydroxymethyl)cyclopentyl]heptanoic acid
CID 58378741

Frequently Asked Questions

What is the IUPAC name of 3-(4-carboxybutyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-(4-carboxybutyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 59748021) is 3-(4-carboxybutyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-(4-carboxybutyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-(4-carboxybutyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)CCCCC1C2C=CC(C2)C1C(=O)O.
What is the InChIKey of 3-(4-carboxybutyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is RGYUFZBTKXFINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c14-11(15)4-2-1-3-10-8-5-6-9(7-8)12(10)13(16)17/h5-6,8-10,12H,1-4,7H2,(H,14,15)(H,16,17).
What are the key properties of 3-(4-carboxybutyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-(4-carboxybutyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 238.28 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-carboxybutyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 59748021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).