2-decyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C17H30O3 — CID 65394082

IUPAC2-decyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCCCCCCCCCC1(C(=O)O)CC2CCC1O2
InChIInChI=1S/C17H30O3/c1-2-3-4-5-6-7-8-9-12-17(16(18)19)13-14-10-11-15(17)20-14/h14-15H,2-13H2,1H3,(H,18,19)
InChIKeyGQBRDNIHHQWBRJ-UHFFFAOYSA-N
MW282.42 g/mol
LogP4.54
Rot. Bonds10

About 2-decyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

2-decyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 65394082) has the molecular formula C17H30O3 and a molecular weight of 282.42 g/mol. Its IUPAC name is 2-decyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name2-decyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID65394082
Molecular FormulaC17H30O3
Molecular Weight282.42 g/mol
Exact Mass282.22
IUPAC Name2-decyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCCCCCCCCCC1(C(=O)O)CC2CCC1O2
InChIInChI=1S/C17H30O3/c1-2-3-4-5-6-7-8-9-12-17(16(18)19)13-14-10-11-15(17)20-14/h14-15H,2-13H2,1H3,(H,18,19)
InChIKeyGQBRDNIHHQWBRJ-UHFFFAOYSA-N
XLogP4.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.42
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-pentyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 65394706
2-(4-methylpentyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 83169484
2-(2-fluoroethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 80696917
1-heptyl-2-methylcyclopropane-1-carboxylic acid
CID 70266688
2-(methoxymethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 126977342
2-(2-hydroxybutyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 79425758
(1S,2R,4R)-2-(aminomethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;hydrochloride
CID 138040067
3-heptyl-8-oxabicyclo[3.2.1]octan-3-ol
CID 171964257
2-ethyl-1-hexadecylcyclopropane-1-carboxylic acid
CID 57080968
(2-octyl-7-oxabicyclo[2.2.1]heptan-2-yl)methanamine
CID 65394473
2-nonylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 55185786
(2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)-[2-(2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]-ethyl-(2-methoxyethyl)azanium
CID 91386154

Frequently Asked Questions

What is the IUPAC name of 2-decyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 2-decyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 65394082) is 2-decyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 2-decyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 2-decyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is CCCCCCCCCCC1(C(=O)O)CC2CCC1O2.
What is the InChIKey of 2-decyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is GQBRDNIHHQWBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O3/c1-2-3-4-5-6-7-8-9-12-17(16(18)19)13-14-10-11-15(17)20-14/h14-15H,2-13H2,1H3,(H,18,19).
What are the key properties of 2-decyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
2-decyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 282.42 g/mol, XLogP of 4.54, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 65394082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).