(2S,3S)-2-ethenyloxane-3-carboxylic acid

C8H12O3 — CID 124710311

IUPAC(2S,3S)-2-ethenyloxane-3-carboxylic acid
SMILESC=C[C@@H]1OCCC[C@@H]1C(=O)O
InChIInChI=1S/C8H12O3/c1-2-7-6(8(9)10)4-3-5-11-7/h2,6-7H,1,3-5H2,(H,9,10)/t6-,7-/m0/s1
InChIKeyUQUWZDWOUCGBFS-BQBZGAKWSA-N
MW156.18 g/mol
LogP1.05
Rot. Bonds2

About (2S,3S)-2-ethenyloxane-3-carboxylic acid

(2S,3S)-2-ethenyloxane-3-carboxylic acid (PubChem CID 124710311) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is (2S,3S)-2-ethenyloxane-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-2-ethenyloxane-3-carboxylic acid
PubChem CID124710311
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name(2S,3S)-2-ethenyloxane-3-carboxylic acid
SMILESC=C[C@@H]1OCCC[C@@H]1C(=O)O
InChIInChI=1S/C8H12O3/c1-2-7-6(8(9)10)4-3-5-11-7/h2,6-7H,1,3-5H2,(H,9,10)/t6-,7-/m0/s1
InChIKeyUQUWZDWOUCGBFS-BQBZGAKWSA-N
XLogP1.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
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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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-ethenyloxane-3-carboxylic acid?
The IUPAC name of (2S,3S)-2-ethenyloxane-3-carboxylic acid (CID 124710311) is (2S,3S)-2-ethenyloxane-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-2-ethenyloxane-3-carboxylic acid?
The canonical SMILES for (2S,3S)-2-ethenyloxane-3-carboxylic acid is C=C[C@@H]1OCCC[C@@H]1C(=O)O.
What is the InChIKey of (2S,3S)-2-ethenyloxane-3-carboxylic acid?
The InChIKey is UQUWZDWOUCGBFS-BQBZGAKWSA-N. The full InChI is InChI=1S/C8H12O3/c1-2-7-6(8(9)10)4-3-5-11-7/h2,6-7H,1,3-5H2,(H,9,10)/t6-,7-/m0/s1.
What are the key properties of (2S,3S)-2-ethenyloxane-3-carboxylic acid?
(2S,3S)-2-ethenyloxane-3-carboxylic acid has a molecular weight of 156.18 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-ethenyloxane-3-carboxylic acid is sourced from PubChem (CID 124710311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).