2-(1,2-dihydroxyethyl)pentanal

C7H14O3 — CID 126708294

IUPAC2-(1,2-dihydroxyethyl)pentanal
SMILESCCCC(C=O)C(O)CO
InChIInChI=1S/C7H14O3/c1-2-3-6(4-8)7(10)5-9/h4,6-7,9-10H,2-3,5H2,1H3
InChIKeyGYCPUPYNTJUHQM-UHFFFAOYSA-N
MW146.19 g/mol
LogP-0.05
Rot. Bonds5

About 2-(1,2-dihydroxyethyl)pentanal

2-(1,2-dihydroxyethyl)pentanal (PubChem CID 126708294) has the molecular formula C7H14O3 and a molecular weight of 146.19 g/mol. Its IUPAC name is 2-(1,2-dihydroxyethyl)pentanal.

Molecular Properties

Compound Name2-(1,2-dihydroxyethyl)pentanal
PubChem CID126708294
Molecular FormulaC7H14O3
Molecular Weight146.19 g/mol
Exact Mass146.09
IUPAC Name2-(1,2-dihydroxyethyl)pentanal
SMILESCCCC(C=O)C(O)CO
InChIInChI=1S/C7H14O3/c1-2-3-6(4-8)7(10)5-9/h4,6-7,9-10H,2-3,5H2,1H3
InChIKeyGYCPUPYNTJUHQM-UHFFFAOYSA-N
XLogP-0.05
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.19
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-2-propylheptanal
CID 15474722
butane-1,1-diol;butane-1,2,3,4-tetrol
CID 175408326
butane;butane-1,2,3,4-tetrol
CID 155273073
(2S,3R)-2,3,4-trihydroxy(113C)butanal
CID 131883807
2-(dihydroxymethyl)heptanal
CID 174908382
ethanol;(2S,4R)-pentane-1,2,3,4,5-pentol;(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal
CID 88521604
(2R,3R)-3-chlorohexane-1,2-diol
CID 13429724
3-fluorohexane-1,2-diol
CID 14685331
hexadecane;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 172817489
(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-2-(2-oxopropyl)hexanal
CID 87695330
ethanethiol;(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal
CID 87528291
2-methylpentanal;(2S)-2-methylpentanal;(2R)-2-methylpentan-1-ol;sulfane
CID 169429649

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-dihydroxyethyl)pentanal?
The IUPAC name of 2-(1,2-dihydroxyethyl)pentanal (CID 126708294) is 2-(1,2-dihydroxyethyl)pentanal.
What is the SMILES notation for 2-(1,2-dihydroxyethyl)pentanal?
The canonical SMILES for 2-(1,2-dihydroxyethyl)pentanal is CCCC(C=O)C(O)CO.
What is the InChIKey of 2-(1,2-dihydroxyethyl)pentanal?
The InChIKey is GYCPUPYNTJUHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3/c1-2-3-6(4-8)7(10)5-9/h4,6-7,9-10H,2-3,5H2,1H3.
What are the key properties of 2-(1,2-dihydroxyethyl)pentanal?
2-(1,2-dihydroxyethyl)pentanal has a molecular weight of 146.19 g/mol, XLogP of -0.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-dihydroxyethyl)pentanal is sourced from PubChem (CID 126708294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).