(4S)-4-ethyl-4-hydroxyundecane-3,5-dione

C13H24O3 — CID 97050396

IUPAC(4S)-4-ethyl-4-hydroxyundecane-3,5-dione
SMILESCCCCCCC(=O)[C@](O)(CC)C(=O)CC
InChIInChI=1S/C13H24O3/c1-4-7-8-9-10-12(15)13(16,6-3)11(14)5-2/h16H,4-10H2,1-3H3/t13-/m0/s1
InChIKeyDGXXQQYSQHIQMT-ZDUSSCGKSA-N
MW228.33 g/mol
LogP2.65
Rot. Bonds9

About (4S)-4-ethyl-4-hydroxyundecane-3,5-dione

(4S)-4-ethyl-4-hydroxyundecane-3,5-dione (PubChem CID 97050396) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is (4S)-4-ethyl-4-hydroxyundecane-3,5-dione.

Molecular Properties

Compound Name(4S)-4-ethyl-4-hydroxyundecane-3,5-dione
PubChem CID97050396
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name(4S)-4-ethyl-4-hydroxyundecane-3,5-dione
SMILESCCCCCCC(=O)[C@](O)(CC)C(=O)CC
InChIInChI=1S/C13H24O3/c1-4-7-8-9-10-12(15)13(16,6-3)11(14)5-2/h16H,4-10H2,1-3H3/t13-/m0/s1
InChIKeyDGXXQQYSQHIQMT-ZDUSSCGKSA-N
XLogP2.65
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(4S)-9-amino-4-ethyl-4-hydroxynonane-3,5-dione
CID 124639866
15-hydroxy-15-(hydroxymethyl)nonacosane-14,16-dione
CID 87574450
3-ethyl-3-hydroxydecan-4-one
CID 103446891
3,3,5-trihydroxy-5-(hydroxymethyl)tricosane-4,6-dione
CID 141156750
2-hydroxy-2-tetradecanoylbutanedioic acid
CID 19930694
16-hydroxy-16-(hydroxymethyl)triacontane-14,15,17-trione
CID 18699644
1,2-dihydroxy-2-(hydroxymethyl)hexacosan-3-one
CID 139653095
(2R,3R)-2,3-di(decanoyl)-2,3-dihydroxybutanedioic acid
CID 139659020
11-amino-11-decanoylhenicosane-10,12-dione;hydrofluoride
CID 173393402
3-amino-3-methylhexadecan-4-one
CID 116590430
2-amino-2-methylpentadecan-3-one
CID 116560229
11-octanoyl-11-tridecyltricosane-10,12-dione
CID 141100179

Frequently Asked Questions

What is the IUPAC name of (4S)-4-ethyl-4-hydroxyundecane-3,5-dione?
The IUPAC name of (4S)-4-ethyl-4-hydroxyundecane-3,5-dione (CID 97050396) is (4S)-4-ethyl-4-hydroxyundecane-3,5-dione.
What is the SMILES notation for (4S)-4-ethyl-4-hydroxyundecane-3,5-dione?
The canonical SMILES for (4S)-4-ethyl-4-hydroxyundecane-3,5-dione is CCCCCCC(=O)[C@](O)(CC)C(=O)CC.
What is the InChIKey of (4S)-4-ethyl-4-hydroxyundecane-3,5-dione?
The InChIKey is DGXXQQYSQHIQMT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H24O3/c1-4-7-8-9-10-12(15)13(16,6-3)11(14)5-2/h16H,4-10H2,1-3H3/t13-/m0/s1.
What are the key properties of (4S)-4-ethyl-4-hydroxyundecane-3,5-dione?
(4S)-4-ethyl-4-hydroxyundecane-3,5-dione has a molecular weight of 228.33 g/mol, XLogP of 2.65, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-ethyl-4-hydroxyundecane-3,5-dione is sourced from PubChem (CID 97050396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).