3-(1-hydroxyethenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C9H12O4 — CID 144845992

IUPAC3-(1-hydroxyethenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESC=C(O)C1C2CCC(O2)C1C(=O)O
InChIInChI=1S/C9H12O4/c1-4(10)7-5-2-3-6(13-5)8(7)9(11)12/h5-8,10H,1-3H2,(H,11,12)
InChIKeyKTFBQEFRZCKRBE-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.94
Rot. Bonds2

About 3-(1-hydroxyethenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

3-(1-hydroxyethenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 144845992) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 3-(1-hydroxyethenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-(1-hydroxyethenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID144845992
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name3-(1-hydroxyethenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESC=C(O)C1C2CCC(O2)C1C(=O)O
InChIInChI=1S/C9H12O4/c1-4(10)7-5-2-3-6(13-5)8(7)9(11)12/h5-8,10H,1-3H2,(H,11,12)
InChIKeyKTFBQEFRZCKRBE-UHFFFAOYSA-N
XLogP0.94
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

potassium (1R,2R,3S,4R)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 85469394
(1R,4S)-3-acetyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 59351997
6-oxabicyclo[3.1.1]heptane-7-carboxylic acid
CID 142745301
(1S,2R,3R,4R)-3-(cyclopropylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 27449785
3-(cyclopropylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 17379037
3-[hydroxy(methyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 130949991
(1R,4S)-3-formyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 88911426
(1S,2S,3R,4R)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 99962491
(1R,2S,3S,4R)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98115616
3-(prop-2-enylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 68665272
(1S,2S,3S,4R)-3-[[(2S)-butan-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 50930146
(1S,2R,3S,4S)-3-(diethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98297201

Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxyethenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-(1-hydroxyethenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 144845992) is 3-(1-hydroxyethenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-(1-hydroxyethenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-(1-hydroxyethenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is C=C(O)C1C2CCC(O2)C1C(=O)O.
What is the InChIKey of 3-(1-hydroxyethenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is KTFBQEFRZCKRBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-4(10)7-5-2-3-6(13-5)8(7)9(11)12/h5-8,10H,1-3H2,(H,11,12).
What are the key properties of 3-(1-hydroxyethenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
3-(1-hydroxyethenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 184.19 g/mol, XLogP of 0.94, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxyethenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 144845992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).