(E)-4-[(3R,5S)-5-[(1S)-1-hydroxypropyl]-2-oxooxolan-3-yl]but-2-enal

C11H16O4 — CID 11435791

IUPAC(E)-4-[(3R,5S)-5-[(1S)-1-hydroxypropyl]-2-oxooxolan-3-yl]but-2-enal
SMILESCC[C@H](O)[C@@H]1C[C@@H](C/C=C/C=O)C(=O)O1
InChIInChI=1S/C11H16O4/c1-2-9(13)10-7-8(11(14)15-10)5-3-4-6-12/h3-4,6,8-10,13H,2,5,7H2,1H3/b4-3+/t8-,9+,10+/m1/s1
InChIKeyQMFWASKOALFPBQ-GVQKYEPPSA-N
MW212.24 g/mol
LogP0.83
Rot. Bonds5

About (E)-4-[(3R,5S)-5-[(1S)-1-hydroxypropyl]-2-oxooxolan-3-yl]but-2-enal

(E)-4-[(3R,5S)-5-[(1S)-1-hydroxypropyl]-2-oxooxolan-3-yl]but-2-enal (PubChem CID 11435791) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is (E)-4-[(3R,5S)-5-[(1S)-1-hydroxypropyl]-2-oxooxolan-3-yl]but-2-enal.

Molecular Properties

Compound Name(E)-4-[(3R,5S)-5-[(1S)-1-hydroxypropyl]-2-oxooxolan-3-yl]but-2-enal
PubChem CID11435791
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name(E)-4-[(3R,5S)-5-[(1S)-1-hydroxypropyl]-2-oxooxolan-3-yl]but-2-enal
SMILESCC[C@H](O)[C@@H]1C[C@@H](C/C=C/C=O)C(=O)O1
InChIInChI=1S/C11H16O4/c1-2-9(13)10-7-8(11(14)15-10)5-3-4-6-12/h3-4,6,8-10,13H,2,5,7H2,1H3/b4-3+/t8-,9+,10+/m1/s1
InChIKeyQMFWASKOALFPBQ-GVQKYEPPSA-N
XLogP0.83
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

miller-9Z-enolide
CID 12015910
miller-9E-enolide
CID 44398214
5-[11-hydroxy-11-[5-[(Z)-1-hydroxypentadec-4-enyl]oxolan-2-yl]-5-oxoundecyl]-3-(2-oxopropyl)oxolan-2-one
CID 131751150
(6-formyl-11-hydroxy-3,10-dimethylidene-2-oxo-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl) 2-methylprop-2-enoate
CID 73176221
Mosinone A
CID 44559057
(2,4-Cis And Trans)-Mosinone A
CID 44566673
(3aS,5Z,7S,11R,11aS)-7,11-dihydroxy-6-methyl-3,10-dimethylidene-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-2-one
CID 44587992
2-[(1R,2S,5E,9E,12S,13R)-2-hydroxy-2,6,10-trimethyl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-13-yl]prop-2-enal
CID 162861137
Mupirocin H
CID 53465503
4,10,11-trihydroxy-10-methyl-3-methylidene-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-6-carbaldehyde
CID 76047722
Harzianol
CID 146682480
Isomurisolenin
CID 102121363

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(3R,5S)-5-[(1S)-1-hydroxypropyl]-2-oxooxolan-3-yl]but-2-enal?
The IUPAC name of (E)-4-[(3R,5S)-5-[(1S)-1-hydroxypropyl]-2-oxooxolan-3-yl]but-2-enal (CID 11435791) is (E)-4-[(3R,5S)-5-[(1S)-1-hydroxypropyl]-2-oxooxolan-3-yl]but-2-enal.
What is the SMILES notation for (E)-4-[(3R,5S)-5-[(1S)-1-hydroxypropyl]-2-oxooxolan-3-yl]but-2-enal?
The canonical SMILES for (E)-4-[(3R,5S)-5-[(1S)-1-hydroxypropyl]-2-oxooxolan-3-yl]but-2-enal is CC[C@H](O)[C@@H]1C[C@@H](C/C=C/C=O)C(=O)O1.
What is the InChIKey of (E)-4-[(3R,5S)-5-[(1S)-1-hydroxypropyl]-2-oxooxolan-3-yl]but-2-enal?
The InChIKey is QMFWASKOALFPBQ-GVQKYEPPSA-N. The full InChI is InChI=1S/C11H16O4/c1-2-9(13)10-7-8(11(14)15-10)5-3-4-6-12/h3-4,6,8-10,13H,2,5,7H2,1H3/b4-3+/t8-,9+,10+/m1/s1.
What are the key properties of (E)-4-[(3R,5S)-5-[(1S)-1-hydroxypropyl]-2-oxooxolan-3-yl]but-2-enal?
(E)-4-[(3R,5S)-5-[(1S)-1-hydroxypropyl]-2-oxooxolan-3-yl]but-2-enal has a molecular weight of 212.24 g/mol, XLogP of 0.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(3R,5S)-5-[(1S)-1-hydroxypropyl]-2-oxooxolan-3-yl]but-2-enal is sourced from PubChem (CID 11435791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).