4-hydroxy-3,5-dimethoxypentanal

C7H14O4 — CID 18716519

IUPAC4-hydroxy-3,5-dimethoxypentanal
SMILESCOCC(O)C(CC=O)OC
InChIInChI=1S/C7H14O4/c1-10-5-6(9)7(11-2)3-4-8/h4,6-7,9H,3,5H2,1-2H3
InChIKeySFBPWIFTISUMSS-UHFFFAOYSA-N
MW162.19 g/mol
LogP-0.40
Rot. Bonds6

About 4-hydroxy-3,5-dimethoxypentanal

4-hydroxy-3,5-dimethoxypentanal (PubChem CID 18716519) has the molecular formula C7H14O4 and a molecular weight of 162.19 g/mol. Its IUPAC name is 4-hydroxy-3,5-dimethoxypentanal.

Molecular Properties

Compound Name4-hydroxy-3,5-dimethoxypentanal
PubChem CID18716519
Molecular FormulaC7H14O4
Molecular Weight162.19 g/mol
Exact Mass162.09
IUPAC Name4-hydroxy-3,5-dimethoxypentanal
SMILESCOCC(O)C(CC=O)OC
InChIInChI=1S/C7H14O4/c1-10-5-6(9)7(11-2)3-4-8/h4,6-7,9H,3,5H2,1-2H3
InChIKeySFBPWIFTISUMSS-UHFFFAOYSA-N
XLogP-0.40
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.19
LogP ≤ 5-0.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-hydroxy-3,5-dimethoxypentanal
CID 88555944
(3R,4S)-3-(diphosphanyloxy)-4-hydroxy-5-methoxypentanal
CID 58859582
1,3-dimethoxyhexan-2-ol
CID 116711716
(3S,4S,5R)-4-amino-5-hydroxy-3-methoxyhexanal
CID 131853597
(3S)-3,4-dimethoxybutanal
CID 11535563
2,5-dihydroxy-3,4,6-trimethoxyhexanal
CID 18533991
(2R,3S)-1,3,5-trimethoxyhept-6-yn-2-ol
CID 163702380
3-methoxy-4-methylnonanal
CID 87291495
(2S)-2,3-dimethoxypropanal
CID 12962856
(2R)-2,3-dimethoxypropanal
CID 12962855
(3R,4R)-3,4-dihydroxyhexanedial
CID 130673483
(4S)-4-amino-3-methoxy-5-methylheptanal
CID 167113955

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3,5-dimethoxypentanal?
The IUPAC name of 4-hydroxy-3,5-dimethoxypentanal (CID 18716519) is 4-hydroxy-3,5-dimethoxypentanal.
What is the SMILES notation for 4-hydroxy-3,5-dimethoxypentanal?
The canonical SMILES for 4-hydroxy-3,5-dimethoxypentanal is COCC(O)C(CC=O)OC.
What is the InChIKey of 4-hydroxy-3,5-dimethoxypentanal?
The InChIKey is SFBPWIFTISUMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O4/c1-10-5-6(9)7(11-2)3-4-8/h4,6-7,9H,3,5H2,1-2H3.
What are the key properties of 4-hydroxy-3,5-dimethoxypentanal?
4-hydroxy-3,5-dimethoxypentanal has a molecular weight of 162.19 g/mol, XLogP of -0.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3,5-dimethoxypentanal is sourced from PubChem (CID 18716519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).