4-(1-hydroxyethoxy)pent-2-enal

C7H12O3 — CID 123901188

IUPAC4-(1-hydroxyethoxy)pent-2-enal
SMILESCC(O)OC(C)C=CC=O
InChIInChI=1S/C7H12O3/c1-6(4-3-5-8)10-7(2)9/h3-7,9H,1-2H3
InChIKeyFVDBYUBCVJOCLZ-UHFFFAOYSA-N
MW144.17 g/mol
LogP0.48
Rot. Bonds4

About 4-(1-hydroxyethoxy)pent-2-enal

4-(1-hydroxyethoxy)pent-2-enal (PubChem CID 123901188) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is 4-(1-hydroxyethoxy)pent-2-enal.

Molecular Properties

Compound Name4-(1-hydroxyethoxy)pent-2-enal
PubChem CID123901188
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name4-(1-hydroxyethoxy)pent-2-enal
SMILESCC(O)OC(C)C=CC=O
InChIInChI=1S/C7H12O3/c1-6(4-3-5-8)10-7(2)9/h3-7,9H,1-2H3
InChIKeyFVDBYUBCVJOCLZ-UHFFFAOYSA-N
XLogP0.48
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-hydroxypent-2-enal
CID 89185005
(4S,5R)-5-hydroxy-4-methylhept-2-enal
CID 173171870
(E)-4-iodopent-2-enal
CID 122468439
(E,4R,5S)-5-hydroxy-4-prop-2-enoxyhex-2-enal
CID 102299127
4-hydroxy-5-(2-hydroxy-5-oxopent-3-enoxy)pent-2-enal
CID 174446542
(2S,3S)-3-hydroxy-2-methylbutanal;yttrium
CID 59809466
(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
3,4-dihydroxy-2-[(1R)-1-hydroxyethoxy]butanoic acid
CID 122551455
(2E,6E)-5-propan-2-yloxyocta-2,6-dienal
CID 121216706
(E,4R)-4-ethoxy-5,6-dihydroxyhex-2-enal
CID 88980070
1-[1-(dimethylamino)ethoxy]ethanol
CID 20544002
[(2S,3E,5E)-7-oxohepta-3,5-dien-2-yl] benzoate
CID 10657084

Frequently Asked Questions

What is the IUPAC name of 4-(1-hydroxyethoxy)pent-2-enal?
The IUPAC name of 4-(1-hydroxyethoxy)pent-2-enal (CID 123901188) is 4-(1-hydroxyethoxy)pent-2-enal.
What is the SMILES notation for 4-(1-hydroxyethoxy)pent-2-enal?
The canonical SMILES for 4-(1-hydroxyethoxy)pent-2-enal is CC(O)OC(C)C=CC=O.
What is the InChIKey of 4-(1-hydroxyethoxy)pent-2-enal?
The InChIKey is FVDBYUBCVJOCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c1-6(4-3-5-8)10-7(2)9/h3-7,9H,1-2H3.
What are the key properties of 4-(1-hydroxyethoxy)pent-2-enal?
4-(1-hydroxyethoxy)pent-2-enal has a molecular weight of 144.17 g/mol, XLogP of 0.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hydroxyethoxy)pent-2-enal is sourced from PubChem (CID 123901188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).