2-(1-hydroxyethyl)hexanedial

C8H14O3 — CID 174774075

IUPAC2-(1-hydroxyethyl)hexanedial
SMILESCC(O)C(C=O)CCCC=O
InChIInChI=1S/C8H14O3/c1-7(11)8(6-10)4-2-3-5-9/h5-8,11H,2-4H2,1H3
InChIKeyIHRCEBGSZXMMLG-UHFFFAOYSA-N
MW158.20 g/mol
LogP0.55
Rot. Bonds6

About 2-(1-hydroxyethyl)hexanedial

2-(1-hydroxyethyl)hexanedial (PubChem CID 174774075) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 2-(1-hydroxyethyl)hexanedial.

Molecular Properties

Compound Name2-(1-hydroxyethyl)hexanedial
PubChem CID174774075
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name2-(1-hydroxyethyl)hexanedial
SMILESCC(O)C(C=O)CCCC=O
InChIInChI=1S/C8H14O3/c1-7(11)8(6-10)4-2-3-5-9/h5-8,11H,2-4H2,1H3
InChIKeyIHRCEBGSZXMMLG-UHFFFAOYSA-N
XLogP0.55
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

12-hydroxytridecanal
CID 11961599
5-hydroxyoctanal
CID 54248840
5,7,9-trimethyldecanal
CID 135207816
2-methyl-6-oxohexanoic acid
CID 19986900
alumane;5-methylheptanal
CID 175597367
(Z,9S)-9-hydroxydec-5-enal
CID 11041152
2-decyl-3-pentylnonanedial
CID 57219522
2-[(1S)-1-hydroxy-2-methylpropyl]hexanal
CID 91360122
2-(dihydroxymethyl)heptanal
CID 174908382
5-acetyl-6-oxoheptanal;zirconium
CID 87182173
2-hydroxy-6-oxohexanamide
CID 175466908
18-methylnonadecanal
CID 22123977

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxyethyl)hexanedial?
The IUPAC name of 2-(1-hydroxyethyl)hexanedial (CID 174774075) is 2-(1-hydroxyethyl)hexanedial.
What is the SMILES notation for 2-(1-hydroxyethyl)hexanedial?
The canonical SMILES for 2-(1-hydroxyethyl)hexanedial is CC(O)C(C=O)CCCC=O.
What is the InChIKey of 2-(1-hydroxyethyl)hexanedial?
The InChIKey is IHRCEBGSZXMMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-7(11)8(6-10)4-2-3-5-9/h5-8,11H,2-4H2,1H3.
What are the key properties of 2-(1-hydroxyethyl)hexanedial?
2-(1-hydroxyethyl)hexanedial has a molecular weight of 158.20 g/mol, XLogP of 0.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxyethyl)hexanedial is sourced from PubChem (CID 174774075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).