(E,4S)-4,5-dihydroxypent-2-enal

C5H8O3 — CID 131247601

IUPAC(E,4S)-4,5-dihydroxypent-2-enal
SMILESO=C/C=C/[C@H](O)CO
InChIInChI=1S/C5H8O3/c6-3-1-2-5(8)4-7/h1-3,5,7-8H,4H2/b2-1+/t5-/m0/s1
InChIKeyMERWVFZVBUHPAV-WYPBCBNTSA-N
MW116.12 g/mol
LogP-0.91
Rot. Bonds3

About (E,4S)-4,5-dihydroxypent-2-enal

(E,4S)-4,5-dihydroxypent-2-enal (PubChem CID 131247601) has the molecular formula C5H8O3 and a molecular weight of 116.12 g/mol. Its IUPAC name is (E,4S)-4,5-dihydroxypent-2-enal.

Molecular Properties

Compound Name(E,4S)-4,5-dihydroxypent-2-enal
PubChem CID131247601
Molecular FormulaC5H8O3
Molecular Weight116.12 g/mol
Exact Mass116.05
IUPAC Name(E,4S)-4,5-dihydroxypent-2-enal
SMILESO=C/C=C/[C@H](O)CO
InChIInChI=1S/C5H8O3/c6-3-1-2-5(8)4-7/h1-3,5,7-8H,4H2/b2-1+/t5-/m0/s1
InChIKeyMERWVFZVBUHPAV-WYPBCBNTSA-N
XLogP-0.91
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.12
LogP ≤ 5-0.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

4-Hydroxyhexenal
CID 5283314
Hydroxypentenal
CID 6439969
4-Hydroxy-2-hexenal
CID 28536
(2E)-4-Hydroxy-2-heptenal
CID 6433694
4-Hydroxy-2-pentenal
CID 103032
4-Hydroxynona-2,6-dienal
CID 6438523
4-Hydroxy-2-heptenal
CID 28537
(R,E)-4-Hydroxyhex-2-enal
CID 11018834
(E)-4,5-dihydroxypent-2-enoic acid
CID 12861745
(5S)-5,6-Dihydroxy-2-oxohex-3-enal
CID 71356395
4-Hydroxyhexenal-d3
CID 134686932
4-Hydroxy-2,6-nonadienal
CID 3035513

Frequently Asked Questions

What is the IUPAC name of (E,4S)-4,5-dihydroxypent-2-enal?
The IUPAC name of (E,4S)-4,5-dihydroxypent-2-enal (CID 131247601) is (E,4S)-4,5-dihydroxypent-2-enal.
What is the SMILES notation for (E,4S)-4,5-dihydroxypent-2-enal?
The canonical SMILES for (E,4S)-4,5-dihydroxypent-2-enal is O=C/C=C/[C@H](O)CO.
What is the InChIKey of (E,4S)-4,5-dihydroxypent-2-enal?
The InChIKey is MERWVFZVBUHPAV-WYPBCBNTSA-N. The full InChI is InChI=1S/C5H8O3/c6-3-1-2-5(8)4-7/h1-3,5,7-8H,4H2/b2-1+/t5-/m0/s1.
What are the key properties of (E,4S)-4,5-dihydroxypent-2-enal?
(E,4S)-4,5-dihydroxypent-2-enal has a molecular weight of 116.12 g/mol, XLogP of -0.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-4,5-dihydroxypent-2-enal is sourced from PubChem (CID 131247601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).