(E)-3-[(3S,4R,5S)-5-[(1E)-buta-1,3-dienyl]-4-hydroxyoxolan-3-yl]prop-2-enoic acid

C11H14O4 — CID 170988231

IUPAC(E)-3-[(3S,4R,5S)-5-[(1E)-buta-1,3-dienyl]-4-hydroxyoxolan-3-yl]prop-2-enoic acid
SMILESC=C/C=C/[C@@H]1OC[C@H](/C=C/C(=O)O)[C@H]1O
InChIInChI=1S/C11H14O4/c1-2-3-4-9-11(14)8(7-15-9)5-6-10(12)13/h2-6,8-9,11,14H,1,7H2,(H,12,13)/b4-3+,6-5+/t8-,9-,11+/m0/s1
InChIKeyXHOMRTHOVKUCPW-YMMAVSOASA-N
MW210.23 g/mol
LogP0.75
Rot. Bonds4

About (E)-3-[(3S,4R,5S)-5-[(1E)-buta-1,3-dienyl]-4-hydroxyoxolan-3-yl]prop-2-enoic acid

(E)-3-[(3S,4R,5S)-5-[(1E)-buta-1,3-dienyl]-4-hydroxyoxolan-3-yl]prop-2-enoic acid (PubChem CID 170988231) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is (E)-3-[(3S,4R,5S)-5-[(1E)-buta-1,3-dienyl]-4-hydroxyoxolan-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[(3S,4R,5S)-5-[(1E)-buta-1,3-dienyl]-4-hydroxyoxolan-3-yl]prop-2-enoic acid
PubChem CID170988231
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name(E)-3-[(3S,4R,5S)-5-[(1E)-buta-1,3-dienyl]-4-hydroxyoxolan-3-yl]prop-2-enoic acid
SMILESC=C/C=C/[C@@H]1OC[C@H](/C=C/C(=O)O)[C@H]1O
InChIInChI=1S/C11H14O4/c1-2-3-4-9-11(14)8(7-15-9)5-6-10(12)13/h2-6,8-9,11,14H,1,7H2,(H,12,13)/b4-3+,6-5+/t8-,9-,11+/m0/s1
InChIKeyXHOMRTHOVKUCPW-YMMAVSOASA-N
XLogP0.75
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[(3S,4R,5S)-5-[(1E)-buta-1,3-dienyl]-4-hydroxyoxolan-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[(3S,4R,5S)-5-[(1E)-buta-1,3-dienyl]-4-hydroxyoxolan-3-yl]prop-2-enoic acid (CID 170988231) is (E)-3-[(3S,4R,5S)-5-[(1E)-buta-1,3-dienyl]-4-hydroxyoxolan-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[(3S,4R,5S)-5-[(1E)-buta-1,3-dienyl]-4-hydroxyoxolan-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[(3S,4R,5S)-5-[(1E)-buta-1,3-dienyl]-4-hydroxyoxolan-3-yl]prop-2-enoic acid is C=C/C=C/[C@@H]1OC[C@H](/C=C/C(=O)O)[C@H]1O.
What is the InChIKey of (E)-3-[(3S,4R,5S)-5-[(1E)-buta-1,3-dienyl]-4-hydroxyoxolan-3-yl]prop-2-enoic acid?
The InChIKey is XHOMRTHOVKUCPW-YMMAVSOASA-N. The full InChI is InChI=1S/C11H14O4/c1-2-3-4-9-11(14)8(7-15-9)5-6-10(12)13/h2-6,8-9,11,14H,1,7H2,(H,12,13)/b4-3+,6-5+/t8-,9-,11+/m0/s1.
What are the key properties of (E)-3-[(3S,4R,5S)-5-[(1E)-buta-1,3-dienyl]-4-hydroxyoxolan-3-yl]prop-2-enoic acid?
(E)-3-[(3S,4R,5S)-5-[(1E)-buta-1,3-dienyl]-4-hydroxyoxolan-3-yl]prop-2-enoic acid has a molecular weight of 210.23 g/mol, XLogP of 0.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(3S,4R,5S)-5-[(1E)-buta-1,3-dienyl]-4-hydroxyoxolan-3-yl]prop-2-enoic acid is sourced from PubChem (CID 170988231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).