3-prop-2-enyloxolane-3-carboxylic acid

C8H12O3 — CID 79420822

IUPAC3-prop-2-enyloxolane-3-carboxylic acid
SMILESC=CCC1(C(=O)O)CCOC1
InChIInChI=1S/C8H12O3/c1-2-3-8(7(9)10)4-5-11-6-8/h2H,1,3-6H2,(H,9,10)
InChIKeyXWOQCVINBTWKOL-UHFFFAOYSA-N
MW156.18 g/mol
LogP1.05
Rot. Bonds3

About 3-prop-2-enyloxolane-3-carboxylic acid

3-prop-2-enyloxolane-3-carboxylic acid (PubChem CID 79420822) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is 3-prop-2-enyloxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-prop-2-enyloxolane-3-carboxylic acid
PubChem CID79420822
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name3-prop-2-enyloxolane-3-carboxylic acid
SMILESC=CCC1(C(=O)O)CCOC1
InChIInChI=1S/C8H12O3/c1-2-3-8(7(9)10)4-5-11-6-8/h2H,1,3-6H2,(H,9,10)
InChIKeyXWOQCVINBTWKOL-UHFFFAOYSA-N
XLogP1.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(Prop-2-en-1-yl)oxane-4-carboxylic acid
CID 58928610
(3R)-2-oxo-3-prop-2-enyloxolane-3-carbaldehyde
CID 134968588
3,3-Bis(prop-2-enyl)oxolan-2-one
CID 21582733
2-(2-Methoxyethyl)-2-prop-2-enylpropanedioic acid
CID 57179114
2,3-Bis(prop-2-enyl)oxolane-3-carboxylic acid
CID 70559116
Pentyl 2-(hydroxymethyl)-2-prop-2-enylpent-4-enoate
CID 87378162
Tetrahydro-3-(2-propen-1-yl)-3-furancarboxylic acid methyl ester
CID 124179650
2-Ethoxycarbonyl-2-prop-2-enylbutanedioic acid
CID 141406929
3,3-Bis(ethoxycarbonyl)hex-5-enoic acid
CID 10491415
(3R)-3-[(1R)-1-hydroxyethyl]-3-prop-2-enyloxolan-2-one
CID 10964941
(3R)-3-[(1S)-1-hydroxyethyl]-3-prop-2-enyloxolan-2-one
CID 10975914
Diethyl 2-allyl-2-(2-hydroxyethyl)malonate
CID 24973024

Frequently Asked Questions

What is the IUPAC name of 3-prop-2-enyloxolane-3-carboxylic acid?
The IUPAC name of 3-prop-2-enyloxolane-3-carboxylic acid (CID 79420822) is 3-prop-2-enyloxolane-3-carboxylic acid.
What is the SMILES notation for 3-prop-2-enyloxolane-3-carboxylic acid?
The canonical SMILES for 3-prop-2-enyloxolane-3-carboxylic acid is C=CCC1(C(=O)O)CCOC1.
What is the InChIKey of 3-prop-2-enyloxolane-3-carboxylic acid?
The InChIKey is XWOQCVINBTWKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-2-3-8(7(9)10)4-5-11-6-8/h2H,1,3-6H2,(H,9,10).
What are the key properties of 3-prop-2-enyloxolane-3-carboxylic acid?
3-prop-2-enyloxolane-3-carboxylic acid has a molecular weight of 156.18 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enyloxolane-3-carboxylic acid is sourced from PubChem (CID 79420822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).