5-(1,3-dihydroxypropyl)-7,9-dihydroxy-6-oxononanal

C12H22O6 — CID 175451441

IUPAC5-(1,3-dihydroxypropyl)-7,9-dihydroxy-6-oxononanal
SMILESO=CCCCC(C(=O)C(O)CCO)C(O)CCO
InChIInChI=1S/C12H22O6/c13-6-2-1-3-9(10(16)4-7-14)12(18)11(17)5-8-15/h6,9-11,14-17H,1-5,7-8H2
InChIKeyWFGHEQOMZWLRJC-UHFFFAOYSA-N
MW262.30 g/mol
LogP-0.97
Rot. Bonds11

About 5-(1,3-dihydroxypropyl)-7,9-dihydroxy-6-oxononanal

5-(1,3-dihydroxypropyl)-7,9-dihydroxy-6-oxononanal (PubChem CID 175451441) has the molecular formula C12H22O6 and a molecular weight of 262.30 g/mol. Its IUPAC name is 5-(1,3-dihydroxypropyl)-7,9-dihydroxy-6-oxononanal.

Molecular Properties

Compound Name5-(1,3-dihydroxypropyl)-7,9-dihydroxy-6-oxononanal
PubChem CID175451441
Molecular FormulaC12H22O6
Molecular Weight262.30 g/mol
Exact Mass262.14
IUPAC Name5-(1,3-dihydroxypropyl)-7,9-dihydroxy-6-oxononanal
SMILESO=CCCCC(C(=O)C(O)CCO)C(O)CCO
InChIInChI=1S/C12H22O6/c13-6-2-1-3-9(10(16)4-7-14)12(18)11(17)5-8-15/h6,9-11,14-17H,1-5,7-8H2
InChIKeyWFGHEQOMZWLRJC-UHFFFAOYSA-N
XLogP-0.97
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 5-0.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

2-hydroxy-6-oxohexanamide
CID 175466908
20-amino-20-hydroxyicosanal
CID 89131353
(2R,3R)-1,2,3,5,7-pentahydroxyheptan-4-one
CID 56630304
3,5-dihydroxy-2-oxopentanal
CID 135331774
(2S)-2-amino-6-oxohexanamide
CID 54192853
(2S)-2-azaniumyl-6-oxohexanoate
CID 36688062
(3R,4R)-non-8-ene-1,3,4-triol
CID 10866828
3-hydroxypropanal;hydrochloride
CID 87570947
25-hydroxypentacosanal
CID 90897330
34-hydroxytetratriacontanal
CID 123873694
17-hydroxyheptadecanal
CID 134210784
5-acetyl-6-oxoheptanal;zirconium
CID 87182173

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dihydroxypropyl)-7,9-dihydroxy-6-oxononanal?
The IUPAC name of 5-(1,3-dihydroxypropyl)-7,9-dihydroxy-6-oxononanal (CID 175451441) is 5-(1,3-dihydroxypropyl)-7,9-dihydroxy-6-oxononanal.
What is the SMILES notation for 5-(1,3-dihydroxypropyl)-7,9-dihydroxy-6-oxononanal?
The canonical SMILES for 5-(1,3-dihydroxypropyl)-7,9-dihydroxy-6-oxononanal is O=CCCCC(C(=O)C(O)CCO)C(O)CCO.
What is the InChIKey of 5-(1,3-dihydroxypropyl)-7,9-dihydroxy-6-oxononanal?
The InChIKey is WFGHEQOMZWLRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O6/c13-6-2-1-3-9(10(16)4-7-14)12(18)11(17)5-8-15/h6,9-11,14-17H,1-5,7-8H2.
What are the key properties of 5-(1,3-dihydroxypropyl)-7,9-dihydroxy-6-oxononanal?
5-(1,3-dihydroxypropyl)-7,9-dihydroxy-6-oxononanal has a molecular weight of 262.30 g/mol, XLogP of -0.97, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dihydroxypropyl)-7,9-dihydroxy-6-oxononanal is sourced from PubChem (CID 175451441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).