(E)-4-[(3R,5S)-5-[(1S)-1-hydroxypropyl]oxolan-3-yl]but-2-enoic acid

C11H18O4 — CID 10081960

IUPAC(E)-4-[(3R,5S)-5-[(1S)-1-hydroxypropyl]oxolan-3-yl]but-2-enoic acid
SMILESCC[C@H](O)[C@@H]1C[C@@H](C/C=C/C(=O)O)CO1
InChIInChI=1S/C11H18O4/c1-2-9(12)10-6-8(7-15-10)4-3-5-11(13)14/h3,5,8-10,12H,2,4,6-7H2,1H3,(H,13,14)/b5-3+/t8-,9+,10+/m1/s1
InChIKeyJWXVXVPNKJNCSL-WTIWNBOUSA-N
MW214.26 g/mol
LogP1.19
Rot. Bonds5

About (E)-4-[(3R,5S)-5-[(1S)-1-hydroxypropyl]oxolan-3-yl]but-2-enoic acid

(E)-4-[(3R,5S)-5-[(1S)-1-hydroxypropyl]oxolan-3-yl]but-2-enoic acid (PubChem CID 10081960) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is (E)-4-[(3R,5S)-5-[(1S)-1-hydroxypropyl]oxolan-3-yl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(3R,5S)-5-[(1S)-1-hydroxypropyl]oxolan-3-yl]but-2-enoic acid
PubChem CID10081960
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name(E)-4-[(3R,5S)-5-[(1S)-1-hydroxypropyl]oxolan-3-yl]but-2-enoic acid
SMILESCC[C@H](O)[C@@H]1C[C@@H](C/C=C/C(=O)O)CO1
InChIInChI=1S/C11H18O4/c1-2-9(12)10-6-8(7-15-10)4-3-5-11(13)14/h3,5,8-10,12H,2,4,6-7H2,1H3,(H,13,14)/b5-3+/t8-,9+,10+/m1/s1
InChIKeyJWXVXVPNKJNCSL-WTIWNBOUSA-N
XLogP1.19
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[(3R,5S)-5-[(1S)-1-hydroxypropyl]oxolan-3-yl]but-2-enoic acid?
The IUPAC name of (E)-4-[(3R,5S)-5-[(1S)-1-hydroxypropyl]oxolan-3-yl]but-2-enoic acid (CID 10081960) is (E)-4-[(3R,5S)-5-[(1S)-1-hydroxypropyl]oxolan-3-yl]but-2-enoic acid.
What is the SMILES notation for (E)-4-[(3R,5S)-5-[(1S)-1-hydroxypropyl]oxolan-3-yl]but-2-enoic acid?
The canonical SMILES for (E)-4-[(3R,5S)-5-[(1S)-1-hydroxypropyl]oxolan-3-yl]but-2-enoic acid is CC[C@H](O)[C@@H]1C[C@@H](C/C=C/C(=O)O)CO1.
What is the InChIKey of (E)-4-[(3R,5S)-5-[(1S)-1-hydroxypropyl]oxolan-3-yl]but-2-enoic acid?
The InChIKey is JWXVXVPNKJNCSL-WTIWNBOUSA-N. The full InChI is InChI=1S/C11H18O4/c1-2-9(12)10-6-8(7-15-10)4-3-5-11(13)14/h3,5,8-10,12H,2,4,6-7H2,1H3,(H,13,14)/b5-3+/t8-,9+,10+/m1/s1.
What are the key properties of (E)-4-[(3R,5S)-5-[(1S)-1-hydroxypropyl]oxolan-3-yl]but-2-enoic acid?
(E)-4-[(3R,5S)-5-[(1S)-1-hydroxypropyl]oxolan-3-yl]but-2-enoic acid has a molecular weight of 214.26 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(3R,5S)-5-[(1S)-1-hydroxypropyl]oxolan-3-yl]but-2-enoic acid is sourced from PubChem (CID 10081960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).