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

C12H20O3 — CID 65394706

IUPAC2-pentyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCCCCC1(C(=O)O)CC2CCC1O2
InChIInChI=1S/C12H20O3/c1-2-3-4-7-12(11(13)14)8-9-5-6-10(12)15-9/h9-10H,2-8H2,1H3,(H,13,14)
InChIKeyJKYAXXNOUFUPLH-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.59
Rot. Bonds5

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

2-pentyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 65394706) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 2-pentyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name2-pentyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID65394706
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name2-pentyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCCCCC1(C(=O)O)CC2CCC1O2
InChIInChI=1S/C12H20O3/c1-2-3-4-7-12(11(13)14)8-9-5-6-10(12)15-9/h9-10H,2-8H2,1H3,(H,13,14)
InChIKeyJKYAXXNOUFUPLH-UHFFFAOYSA-N
XLogP2.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.59
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-decyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 65394082
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
2-(3-phenylpropyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 65393462
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
2-(3-methoxy-3-methylbutyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 103017588
(1S,2R,4R)-2-(aminomethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;hydrochloride
CID 138040067
2-(cyanomethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 117100345
1-heptyl-2-methylcyclopropane-1-carboxylic acid
CID 70266688
2-(3-chloro-2-methylprop-2-enyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 106440871
3-heptyl-8-oxabicyclo[3.2.1]octan-3-ol
CID 171964257

Frequently Asked Questions

What is the IUPAC name of 2-pentyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 2-pentyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 65394706) is 2-pentyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 2-pentyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 2-pentyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is CCCCCC1(C(=O)O)CC2CCC1O2.
What is the InChIKey of 2-pentyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is JKYAXXNOUFUPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-2-3-4-7-12(11(13)14)8-9-5-6-10(12)15-9/h9-10H,2-8H2,1H3,(H,13,14).
What are the key properties of 2-pentyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
2-pentyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 212.29 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 65394706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).