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

C6H10O3 — CID 134859801

IUPAC(E,4S,5S)-4,5-dihydroxyhex-2-enal
SMILESC[C@H](O)[C@@H](O)/C=C/C=O
InChIInChI=1S/C6H10O3/c1-5(8)6(9)3-2-4-7/h2-6,8-9H,1H3/b3-2+/t5-,6-/m0/s1
InChIKeyZQAIMSIMANOTSS-KXQHVCLCSA-N
MW130.14 g/mol
LogP-0.52
Rot. Bonds3

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

(E,4S,5S)-4,5-dihydroxyhex-2-enal (PubChem CID 134859801) has the molecular formula C6H10O3 and a molecular weight of 130.14 g/mol. Its IUPAC name is (E,4S,5S)-4,5-dihydroxyhex-2-enal.

Molecular Properties

Compound Name(E,4S,5S)-4,5-dihydroxyhex-2-enal
PubChem CID134859801
Molecular FormulaC6H10O3
Molecular Weight130.14 g/mol
Exact Mass130.06
IUPAC Name(E,4S,5S)-4,5-dihydroxyhex-2-enal
SMILESC[C@H](O)[C@@H](O)/C=C/C=O
InChIInChI=1S/C6H10O3/c1-5(8)6(9)3-2-4-7/h2-6,8-9H,1H3/b3-2+/t5-,6-/m0/s1
InChIKeyZQAIMSIMANOTSS-KXQHVCLCSA-N
XLogP-0.52
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
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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Frequently Asked Questions

What is the IUPAC name of (E,4S,5S)-4,5-dihydroxyhex-2-enal?
The IUPAC name of (E,4S,5S)-4,5-dihydroxyhex-2-enal (CID 134859801) is (E,4S,5S)-4,5-dihydroxyhex-2-enal.
What is the SMILES notation for (E,4S,5S)-4,5-dihydroxyhex-2-enal?
The canonical SMILES for (E,4S,5S)-4,5-dihydroxyhex-2-enal is C[C@H](O)[C@@H](O)/C=C/C=O.
What is the InChIKey of (E,4S,5S)-4,5-dihydroxyhex-2-enal?
The InChIKey is ZQAIMSIMANOTSS-KXQHVCLCSA-N. The full InChI is InChI=1S/C6H10O3/c1-5(8)6(9)3-2-4-7/h2-6,8-9H,1H3/b3-2+/t5-,6-/m0/s1.
What are the key properties of (E,4S,5S)-4,5-dihydroxyhex-2-enal?
(E,4S,5S)-4,5-dihydroxyhex-2-enal has a molecular weight of 130.14 g/mol, XLogP of -0.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S,5S)-4,5-dihydroxyhex-2-enal is sourced from PubChem (CID 134859801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).