(E,4R,5S)-5-hydroxy-4-prop-2-enoxyhex-2-enal

C9H14O3 — CID 102299127

IUPAC(E,4R,5S)-5-hydroxy-4-prop-2-enoxyhex-2-enal
SMILESC=CCO[C@H](/C=C/C=O)[C@H](C)O
InChIInChI=1S/C9H14O3/c1-3-7-12-9(8(2)11)5-4-6-10/h3-6,8-9,11H,1,7H2,2H3/b5-4+/t8-,9+/m0/s1
InChIKeySWMKZPXNGMLPOB-HYNBTVFTSA-N
MW170.21 g/mol
LogP0.69
Rot. Bonds6

About (E,4R,5S)-5-hydroxy-4-prop-2-enoxyhex-2-enal

(E,4R,5S)-5-hydroxy-4-prop-2-enoxyhex-2-enal (PubChem CID 102299127) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (E,4R,5S)-5-hydroxy-4-prop-2-enoxyhex-2-enal.

Molecular Properties

Compound Name(E,4R,5S)-5-hydroxy-4-prop-2-enoxyhex-2-enal
PubChem CID102299127
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(E,4R,5S)-5-hydroxy-4-prop-2-enoxyhex-2-enal
SMILESC=CCO[C@H](/C=C/C=O)[C@H](C)O
InChIInChI=1S/C9H14O3/c1-3-7-12-9(8(2)11)5-4-6-10/h3-6,8-9,11H,1,7H2,2H3/b5-4+/t8-,9+/m0/s1
InChIKeySWMKZPXNGMLPOB-HYNBTVFTSA-N
XLogP0.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

hydroxy-methyl-bis(prop-2-enoxy)phosphanium
CID 174720559
(E,4R)-4-ethoxy-5,6-dihydroxyhex-2-enal
CID 88980070
(Z)-4-hydroxypent-2-enal
CID 89185005
4-(1-hydroxyethoxy)pent-2-enal
CID 123901188
3-methyl-2-prop-2-enoxybutanoic acid
CID 43128752
(2-hydroxy-1-prop-2-enoxypropyl) prop-2-enoate
CID 174425123
(E)-2-prop-2-enoxyhex-4-en-3-ol
CID 89174022
3-prop-2-enoxybutanal
CID 12509754
(Z,4S,5S)-4,5-dimethylhept-2-enal;(3Z,5R,6S)-5,6-dimethylocta-1,3-diene;(Z,4S,5R)-5-hydroxy-4-methylhept-2-enal;(Z,4R,5R)-5-hydroxy-4-methylhept-2-enal
CID 163428427
1-hydroxy-1-prop-2-enoxypropane-2-sulfonic acid
CID 91002893
CID 58877383
CID 58877383
(4S,5R)-5-hydroxy-4-methylhept-2-enal
CID 173171870

Frequently Asked Questions

What is the IUPAC name of (E,4R,5S)-5-hydroxy-4-prop-2-enoxyhex-2-enal?
The IUPAC name of (E,4R,5S)-5-hydroxy-4-prop-2-enoxyhex-2-enal (CID 102299127) is (E,4R,5S)-5-hydroxy-4-prop-2-enoxyhex-2-enal.
What is the SMILES notation for (E,4R,5S)-5-hydroxy-4-prop-2-enoxyhex-2-enal?
The canonical SMILES for (E,4R,5S)-5-hydroxy-4-prop-2-enoxyhex-2-enal is C=CCO[C@H](/C=C/C=O)[C@H](C)O.
What is the InChIKey of (E,4R,5S)-5-hydroxy-4-prop-2-enoxyhex-2-enal?
The InChIKey is SWMKZPXNGMLPOB-HYNBTVFTSA-N. The full InChI is InChI=1S/C9H14O3/c1-3-7-12-9(8(2)11)5-4-6-10/h3-6,8-9,11H,1,7H2,2H3/b5-4+/t8-,9+/m0/s1.
What are the key properties of (E,4R,5S)-5-hydroxy-4-prop-2-enoxyhex-2-enal?
(E,4R,5S)-5-hydroxy-4-prop-2-enoxyhex-2-enal has a molecular weight of 170.21 g/mol, XLogP of 0.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R,5S)-5-hydroxy-4-prop-2-enoxyhex-2-enal is sourced from PubChem (CID 102299127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).