4,6-dihydroxyhex-2-enal

C6H10O3 — CID 175147280

IUPAC4,6-dihydroxyhex-2-enal
SMILESO=CC=CC(O)CCO
InChIInChI=1S/C6H10O3/c7-4-1-2-6(9)3-5-8/h1-2,4,6,8-9H,3,5H2
InChIKeyPVPBIUJIMRSMIW-UHFFFAOYSA-N
MW130.14 g/mol
LogP-0.52
Rot. Bonds4

About 4,6-dihydroxyhex-2-enal

4,6-dihydroxyhex-2-enal (PubChem CID 175147280) has the molecular formula C6H10O3 and a molecular weight of 130.14 g/mol. Its IUPAC name is 4,6-dihydroxyhex-2-enal.

Molecular Properties

Compound Name4,6-dihydroxyhex-2-enal
PubChem CID175147280
Molecular FormulaC6H10O3
Molecular Weight130.14 g/mol
Exact Mass130.06
IUPAC Name4,6-dihydroxyhex-2-enal
SMILESO=CC=CC(O)CCO
InChIInChI=1S/C6H10O3/c7-4-1-2-6(9)3-5-8/h1-2,4,6,8-9H,3,5H2
InChIKeyPVPBIUJIMRSMIW-UHFFFAOYSA-N
XLogP-0.52
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.14
LogP ≤ 5-0.52
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

(4S)-4-hydroxynon-2-enal
CID 173082436
4-hydroxyoctadec-2-enal
CID 3025772
4-hydroxynonadec-2-enal
CID 3025773
(E)-4-hydroxydec-2-enal
CID 6439956
[(E)-2-hydroxy-5-oxopent-3-enyl]phosphonic acid
CID 87872597
4-hydroxy-5-(2-hydroxy-5-oxopent-3-enoxy)pent-2-enal
CID 174446542
(2E,6E)-4-hydroxynona-2,6-dienal
CID 6438523
(2E,4E,6E,8E,10E)-12-hydroxytetradeca-2,4,6,8,10-pentaenal
CID 15755837
(Z)-4-hydroxypent-2-enal
CID 89185005
methyl (6Z,8E)-5-hydroxy-10-oxodeca-6,8-dienoate
CID 88682053
6,35-dihydroxypentatriaconta-2,4-dienoic acid
CID 138677863
(4S,5Z,7E,9E,11R)-tetradeca-5,7,9-triene-4,11-diol
CID 170250028

Frequently Asked Questions

What is the IUPAC name of 4,6-dihydroxyhex-2-enal?
The IUPAC name of 4,6-dihydroxyhex-2-enal (CID 175147280) is 4,6-dihydroxyhex-2-enal.
What is the SMILES notation for 4,6-dihydroxyhex-2-enal?
The canonical SMILES for 4,6-dihydroxyhex-2-enal is O=CC=CC(O)CCO.
What is the InChIKey of 4,6-dihydroxyhex-2-enal?
The InChIKey is PVPBIUJIMRSMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3/c7-4-1-2-6(9)3-5-8/h1-2,4,6,8-9H,3,5H2.
What are the key properties of 4,6-dihydroxyhex-2-enal?
4,6-dihydroxyhex-2-enal has a molecular weight of 130.14 g/mol, XLogP of -0.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dihydroxyhex-2-enal is sourced from PubChem (CID 175147280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).