3-hexanoyl-3-hydroxy-5-oxo-4-(trimethylazaniumyl)decanoate

C19H35NO5 — CID 141255232

IUPAC3-hexanoyl-3-hydroxy-5-oxo-4-(trimethylazaniumyl)decanoate
SMILESCCCCCC(=O)C(C(O)(CC(=O)[O-])C(=O)CCCCC)[N+](C)(C)C
InChIInChI=1S/C19H35NO5/c1-6-8-10-12-15(21)18(20(3,4)5)19(25,14-17(23)24)16(22)13-11-9-7-2/h18,25H,6-14H2,1-5H3
InChIKeyJVGUJZIOQYTLCT-UHFFFAOYSA-N
MW357.49 g/mol
LogP1.23
Rot. Bonds14

About 3-hexanoyl-3-hydroxy-5-oxo-4-(trimethylazaniumyl)decanoate

3-hexanoyl-3-hydroxy-5-oxo-4-(trimethylazaniumyl)decanoate (PubChem CID 141255232) has the molecular formula C19H35NO5 and a molecular weight of 357.49 g/mol. Its IUPAC name is 3-hexanoyl-3-hydroxy-5-oxo-4-(trimethylazaniumyl)decanoate.

Molecular Properties

Compound Name3-hexanoyl-3-hydroxy-5-oxo-4-(trimethylazaniumyl)decanoate
PubChem CID141255232
Molecular FormulaC19H35NO5
Molecular Weight357.49 g/mol
Exact Mass357.25
IUPAC Name3-hexanoyl-3-hydroxy-5-oxo-4-(trimethylazaniumyl)decanoate
SMILESCCCCCC(=O)C(C(O)(CC(=O)[O-])C(=O)CCCCC)[N+](C)(C)C
InChIInChI=1S/C19H35NO5/c1-6-8-10-12-15(21)18(20(3,4)5)19(25,14-17(23)24)16(22)13-11-9-7-2/h18,25H,6-14H2,1-5H3
InChIKeyJVGUJZIOQYTLCT-UHFFFAOYSA-N
XLogP1.23
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.49
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]nonatriacontanoate
CID 139894715
7,8-dihydroxy-7-(hydroxymethyl)tetradecane-6,9-dione
CID 21462249
9,10-dihydroxy-10-(hydroxymethyl)dotriacontane-8,11-dione;9,10-dihydroxy-10-(hydroxymethyl)triacontane-8,11-dione
CID 88609250
15,16-dihydroxy-15-(1-hydroxy-2-oxotridecyl)triacontane-14,17-dione
CID 87430061
19-heptadecanoyl-18,19,20-trihydroxyheptatriacontane-17,21-dione
CID 88510865
16-dodecanoyl-15,16,17-trihydroxyhentriacontane-14,18-dione
CID 18510098
5,6-dihydroxy-5-(hydroxymethyl)dodecane-4,7-dione
CID 18920785
[2-hydroxy-2-nonanoyl-3-oxo-1-(trimethylazaniumyl)undecyl]phosphanide
CID 87330817
hexadecanoate;tetramethylazanium
CID 14251637
4-oxo-3-tetradecanoyloxy-3-[(trimethylazaniumyl)methyl]heptadecanoate
CID 139920215
sodium 2,2-dimethyl-3-oxotetradecanoate
CID 139662035
8-heptanoyl-8,9,10-trihydroxyheptadecane-7,11-dione
CID 153455819

Frequently Asked Questions

What is the IUPAC name of 3-hexanoyl-3-hydroxy-5-oxo-4-(trimethylazaniumyl)decanoate?
The IUPAC name of 3-hexanoyl-3-hydroxy-5-oxo-4-(trimethylazaniumyl)decanoate (CID 141255232) is 3-hexanoyl-3-hydroxy-5-oxo-4-(trimethylazaniumyl)decanoate.
What is the SMILES notation for 3-hexanoyl-3-hydroxy-5-oxo-4-(trimethylazaniumyl)decanoate?
The canonical SMILES for 3-hexanoyl-3-hydroxy-5-oxo-4-(trimethylazaniumyl)decanoate is CCCCCC(=O)C(C(O)(CC(=O)[O-])C(=O)CCCCC)[N+](C)(C)C.
What is the InChIKey of 3-hexanoyl-3-hydroxy-5-oxo-4-(trimethylazaniumyl)decanoate?
The InChIKey is JVGUJZIOQYTLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35NO5/c1-6-8-10-12-15(21)18(20(3,4)5)19(25,14-17(23)24)16(22)13-11-9-7-2/h18,25H,6-14H2,1-5H3.
What are the key properties of 3-hexanoyl-3-hydroxy-5-oxo-4-(trimethylazaniumyl)decanoate?
3-hexanoyl-3-hydroxy-5-oxo-4-(trimethylazaniumyl)decanoate has a molecular weight of 357.49 g/mol, XLogP of 1.23, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexanoyl-3-hydroxy-5-oxo-4-(trimethylazaniumyl)decanoate is sourced from PubChem (CID 141255232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).