3-[(2S,3R)-3-prop-2-enoxyoxan-2-yl]propanoic acid

C11H18O4 — CID 134917080

IUPAC3-[(2S,3R)-3-prop-2-enoxyoxan-2-yl]propanoic acid
SMILESC=CCO[C@@H]1CCCO[C@H]1CCC(=O)O
InChIInChI=1S/C11H18O4/c1-2-7-14-9-4-3-8-15-10(9)5-6-11(12)13/h2,9-10H,1,3-8H2,(H,12,13)/t9-,10+/m1/s1
InChIKeyFMYUKYHOBVGROP-ZJUUUORDSA-N
MW214.26 g/mol
LogP1.60
Rot. Bonds6

About 3-[(2S,3R)-3-prop-2-enoxyoxan-2-yl]propanoic acid

3-[(2S,3R)-3-prop-2-enoxyoxan-2-yl]propanoic acid (PubChem CID 134917080) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is 3-[(2S,3R)-3-prop-2-enoxyoxan-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2S,3R)-3-prop-2-enoxyoxan-2-yl]propanoic acid
PubChem CID134917080
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name3-[(2S,3R)-3-prop-2-enoxyoxan-2-yl]propanoic acid
SMILESC=CCO[C@@H]1CCCO[C@H]1CCC(=O)O
InChIInChI=1S/C11H18O4/c1-2-7-14-9-4-3-8-15-10(9)5-6-11(12)13/h2,9-10H,1,3-8H2,(H,12,13)/t9-,10+/m1/s1
InChIKeyFMYUKYHOBVGROP-ZJUUUORDSA-N
XLogP1.60
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

prop-2-en-1-yl 3-deoxy-beta-L-gulo-oct-2-ulopyranosidonic acid
CID 49867192
prop-2-en-1-yl 3-deoxy-alpha-D-manno-oct-2-ulopyranosidonic acid
CID 448056
(5s,6r)-5,6-Diacetoxyoct-7-enoic acid
CID 23730463
[2-Hydroxy-3-(6-oxooxan-2-yl)propyl] prop-2-enoate
CID 20736069
Prop-2-enyl 5-hydroxydecanoate
CID 117764604
prop-2-enyl (2S,3S,4R,5R)-3,4,5-trihydroxy-6-methyloxane-2-carboxylate
CID 130253162
2-Prop-2-enoyloxyethyl 5-hydroxydodecanoate
CID 152711720
methyl 3-[(2R,3S)-3-prop-2-enoxyoxan-2-yl]propanoate
CID 10728043
prop-2-enyl 2-[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy(2,3,4,5,6-13C5)oxan-2-yl]acetate
CID 53387863
2-[(2R,3S)-3-prop-2-enoxyoxan-2-yl]acetic acid
CID 101115130

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3R)-3-prop-2-enoxyoxan-2-yl]propanoic acid?
The IUPAC name of 3-[(2S,3R)-3-prop-2-enoxyoxan-2-yl]propanoic acid (CID 134917080) is 3-[(2S,3R)-3-prop-2-enoxyoxan-2-yl]propanoic acid.
What is the SMILES notation for 3-[(2S,3R)-3-prop-2-enoxyoxan-2-yl]propanoic acid?
The canonical SMILES for 3-[(2S,3R)-3-prop-2-enoxyoxan-2-yl]propanoic acid is C=CCO[C@@H]1CCCO[C@H]1CCC(=O)O.
What is the InChIKey of 3-[(2S,3R)-3-prop-2-enoxyoxan-2-yl]propanoic acid?
The InChIKey is FMYUKYHOBVGROP-ZJUUUORDSA-N. The full InChI is InChI=1S/C11H18O4/c1-2-7-14-9-4-3-8-15-10(9)5-6-11(12)13/h2,9-10H,1,3-8H2,(H,12,13)/t9-,10+/m1/s1.
What are the key properties of 3-[(2S,3R)-3-prop-2-enoxyoxan-2-yl]propanoic acid?
3-[(2S,3R)-3-prop-2-enoxyoxan-2-yl]propanoic acid has a molecular weight of 214.26 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3R)-3-prop-2-enoxyoxan-2-yl]propanoic acid is sourced from PubChem (CID 134917080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).