2-hydroxy-3-(1-methoxy-3-oxopropan-2-yl)oxypentanal

C9H16O5 — CID 164776453

IUPAC2-hydroxy-3-(1-methoxy-3-oxopropan-2-yl)oxypentanal
SMILESCCC(OC(C=O)COC)C(O)C=O
InChIInChI=1S/C9H16O5/c1-3-9(8(12)5-11)14-7(4-10)6-13-2/h4-5,7-9,12H,3,6H2,1-2H3
InChIKeyJCZINFLMJFNAEA-UHFFFAOYSA-N
MW204.22 g/mol
LogP-0.44
Rot. Bonds8

About 2-hydroxy-3-(1-methoxy-3-oxopropan-2-yl)oxypentanal

2-hydroxy-3-(1-methoxy-3-oxopropan-2-yl)oxypentanal (PubChem CID 164776453) has the molecular formula C9H16O5 and a molecular weight of 204.22 g/mol. Its IUPAC name is 2-hydroxy-3-(1-methoxy-3-oxopropan-2-yl)oxypentanal.

Molecular Properties

Compound Name2-hydroxy-3-(1-methoxy-3-oxopropan-2-yl)oxypentanal
PubChem CID164776453
Molecular FormulaC9H16O5
Molecular Weight204.22 g/mol
Exact Mass204.10
IUPAC Name2-hydroxy-3-(1-methoxy-3-oxopropan-2-yl)oxypentanal
SMILESCCC(OC(C=O)COC)C(O)C=O
InChIInChI=1S/C9H16O5/c1-3-9(8(12)5-11)14-7(4-10)6-13-2/h4-5,7-9,12H,3,6H2,1-2H3
InChIKeyJCZINFLMJFNAEA-UHFFFAOYSA-N
XLogP-0.44
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 5-0.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2,3-dimethoxypropanal
CID 12962856
(2R)-2,3-dimethoxypropanal
CID 12962855
[(2R)-1-methoxy-3-oxopropan-2-yl] carbamate
CID 175397204
(2R,3R)-2-hydroxy-3-methylpentanal
CID 89028923
2-aminoethanethiol;2-ethyl-6-(methoxymethyl)oxane-3,4,5-triol;2-hydroxy-3-(1-methoxy-3-oxopropan-2-yl)oxypentanal;3-[1-methoxy-3-(2-sulfanylethylamino)propan-2-yl]oxy-1-(2-sulfanylethylamino)pentan-2-ol;3-[1-methoxy-3-(2-sulfanylethylimino)propan-2-yl]oxy-1-(2-sulfanylethylimino)pentan-2-ol
CID 165014401
2,5-dihydroxy-3,4,6-trimethoxyhexanal
CID 18533991
4-hydroxy-3,5-dimethoxypentanal
CID 18716519
(4R)-4-hydroxy-3,5-dimethoxypentanal
CID 88555944
(2R,3S)-3-[(2R)-1-hydroxy-3-methoxypropan-2-yl]oxypentan-2-ol
CID 88881367
2,4-dihydroxy-3-(3-methylbutan-2-yloxy)butanal
CID 157459345
(2R)-3-hydroxy-2-pentan-3-yloxypropanal
CID 46217240
(3S)-1,2,3-trimethoxypentane
CID 167509153

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-(1-methoxy-3-oxopropan-2-yl)oxypentanal?
The IUPAC name of 2-hydroxy-3-(1-methoxy-3-oxopropan-2-yl)oxypentanal (CID 164776453) is 2-hydroxy-3-(1-methoxy-3-oxopropan-2-yl)oxypentanal.
What is the SMILES notation for 2-hydroxy-3-(1-methoxy-3-oxopropan-2-yl)oxypentanal?
The canonical SMILES for 2-hydroxy-3-(1-methoxy-3-oxopropan-2-yl)oxypentanal is CCC(OC(C=O)COC)C(O)C=O.
What is the InChIKey of 2-hydroxy-3-(1-methoxy-3-oxopropan-2-yl)oxypentanal?
The InChIKey is JCZINFLMJFNAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O5/c1-3-9(8(12)5-11)14-7(4-10)6-13-2/h4-5,7-9,12H,3,6H2,1-2H3.
What are the key properties of 2-hydroxy-3-(1-methoxy-3-oxopropan-2-yl)oxypentanal?
2-hydroxy-3-(1-methoxy-3-oxopropan-2-yl)oxypentanal has a molecular weight of 204.22 g/mol, XLogP of -0.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-(1-methoxy-3-oxopropan-2-yl)oxypentanal is sourced from PubChem (CID 164776453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).