2-(3-chloro-2-methylprop-2-enyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C11H15ClO3 — CID 106440871

IUPAC2-(3-chloro-2-methylprop-2-enyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(=CCl)CC1(C(=O)O)CC2CCC1O2
InChIInChI=1S/C11H15ClO3/c1-7(6-12)4-11(10(13)14)5-8-2-3-9(11)15-8/h6,8-9H,2-5H2,1H3,(H,13,14)
InChIKeyPTGLJLHMSWDASZ-UHFFFAOYSA-N
MW230.69 g/mol
LogP2.54
Rot. Bonds3

About 2-(3-chloro-2-methylprop-2-enyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

2-(3-chloro-2-methylprop-2-enyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 106440871) has the molecular formula C11H15ClO3 and a molecular weight of 230.69 g/mol. Its IUPAC name is 2-(3-chloro-2-methylprop-2-enyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name2-(3-chloro-2-methylprop-2-enyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID106440871
Molecular FormulaC11H15ClO3
Molecular Weight230.69 g/mol
Exact Mass230.07
IUPAC Name2-(3-chloro-2-methylprop-2-enyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(=CCl)CC1(C(=O)O)CC2CCC1O2
InChIInChI=1S/C11H15ClO3/c1-7(6-12)4-11(10(13)14)5-8-2-3-9(11)15-8/h6,8-9H,2-5H2,1H3,(H,13,14)
InChIKeyPTGLJLHMSWDASZ-UHFFFAOYSA-N
XLogP2.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.69
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(methoxymethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 126977342
(1S,2R,4R)-2-(aminomethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;hydrochloride
CID 138040067
2-(2-fluoroethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 80696917
2-(cyanomethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 117100345
2-pentyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 65394706
2-(2-hydroxybutyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 79425758
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-(3-methoxy-3-methylbutyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 103017588
2-(2-hydroxy-2-phenylpropyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 79425213
(1R,2R,4R)-2-chloro-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124630487
2-[(4-propan-2-ylphenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 65392841

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-methylprop-2-enyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 2-(3-chloro-2-methylprop-2-enyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 106440871) is 2-(3-chloro-2-methylprop-2-enyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 2-(3-chloro-2-methylprop-2-enyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 2-(3-chloro-2-methylprop-2-enyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is CC(=CCl)CC1(C(=O)O)CC2CCC1O2.
What is the InChIKey of 2-(3-chloro-2-methylprop-2-enyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is PTGLJLHMSWDASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClO3/c1-7(6-12)4-11(10(13)14)5-8-2-3-9(11)15-8/h6,8-9H,2-5H2,1H3,(H,13,14).
What are the key properties of 2-(3-chloro-2-methylprop-2-enyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
2-(3-chloro-2-methylprop-2-enyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 230.69 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-methylprop-2-enyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 106440871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).