2-(4-methylpentyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C13H22O3 — CID 83169484

IUPAC2-(4-methylpentyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)CCCC1(C(=O)O)CC2CCC1O2
InChIInChI=1S/C13H22O3/c1-9(2)4-3-7-13(12(14)15)8-10-5-6-11(13)16-10/h9-11H,3-8H2,1-2H3,(H,14,15)
InChIKeyFXRYCKWAKFPLJX-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.84
Rot. Bonds5

About 2-(4-methylpentyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

2-(4-methylpentyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 83169484) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 2-(4-methylpentyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name2-(4-methylpentyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID83169484
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name2-(4-methylpentyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)CCCC1(C(=O)O)CC2CCC1O2
InChIInChI=1S/C13H22O3/c1-9(2)4-3-7-13(12(14)15)8-10-5-6-11(13)16-10/h9-11H,3-8H2,1-2H3,(H,14,15)
InChIKeyFXRYCKWAKFPLJX-UHFFFAOYSA-N
XLogP2.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-pentyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 65394706
2-decyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 65394082
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
2-(3-chloro-2-methylprop-2-enyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 106440871
2-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 106993107
2-(2-hydroxy-2-phenylpropyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 79425213

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpentyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 2-(4-methylpentyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 83169484) is 2-(4-methylpentyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 2-(4-methylpentyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 2-(4-methylpentyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is CC(C)CCCC1(C(=O)O)CC2CCC1O2.
What is the InChIKey of 2-(4-methylpentyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is FXRYCKWAKFPLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-9(2)4-3-7-13(12(14)15)8-10-5-6-11(13)16-10/h9-11H,3-8H2,1-2H3,(H,14,15).
What are the key properties of 2-(4-methylpentyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
2-(4-methylpentyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 226.32 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpentyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 83169484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).