3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-(3,7-dimethylocta-1,6-dien-3-ylsulfanyl)ethyl-dimethylazanium

C20H35NO7S — CID 110180528

IUPAC3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-(3,7-dimethylocta-1,6-dien-3-ylsulfanyl)ethyl-dimethylazanium
SMILESC=CC(C)(CCC=C(C)C)SCC[NH+](C)C.O=C([O-])CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C14H27NS.C6H8O7/c1-7-14(4,10-8-9-13(2)3)16-12-11-15(5)6;7-3(8)1-6(13,5(11)12)2-4(9)10/h7,9H,1,8,10-12H2,2-6H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyOKBZLVQUAHEXGO-UHFFFAOYSA-N
MW433.57 g/mol
LogP-0.03
Rot. Bonds13

About 3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-(3,7-dimethylocta-1,6-dien-3-ylsulfanyl)ethyl-dimethylazanium

3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-(3,7-dimethylocta-1,6-dien-3-ylsulfanyl)ethyl-dimethylazanium (PubChem CID 110180528) has the molecular formula C20H35NO7S and a molecular weight of 433.57 g/mol. Its IUPAC name is 3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-(3,7-dimethylocta-1,6-dien-3-ylsulfanyl)ethyl-dimethylazanium.

Molecular Properties

Compound Name3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-(3,7-dimethylocta-1,6-dien-3-ylsulfanyl)ethyl-dimethylazanium
PubChem CID110180528
Molecular FormulaC20H35NO7S
Molecular Weight433.57 g/mol
Exact Mass433.21
IUPAC Name3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-(3,7-dimethylocta-1,6-dien-3-ylsulfanyl)ethyl-dimethylazanium
SMILESC=CC(C)(CCC=C(C)C)SCC[NH+](C)C.O=C([O-])CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C14H27NS.C6H8O7/c1-7-14(4,10-8-9-13(2)3)16-12-11-15(5)6;7-3(8)1-6(13,5(11)12)2-4(9)10/h7,9H,1,8,10-12H2,2-6H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyOKBZLVQUAHEXGO-UHFFFAOYSA-N
XLogP-0.03
TPSA139.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.57
LogP ≤ 5-0.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-(3,7-dimethylocta-1,6-dien-3-ylsulfanyl)ethyl-dimethylazanium with MolForge

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Launch Full Analysis

Related Compounds

2-hydroxy-2-(4-methylpent-3-enyl)butanedioic acid
CID 18515721
calcium;3-carboxy-3-hydroxypentanedioate;bis(2-hydroxypropane-1,2,3-tricarboxylic acid)
CID 161442924
2-[(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]sulfanylethanol
CID 166441704
sodium;acetic acid;3-carboxy-3,5-dihydroxy-5-oxopentanoate
CID 173271021
2-(3,7-dimethylocta-1,6-dien-3-ylsulfanyl)-N,N-dimethylethanamine
CID 110180529
diazanium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;methanolate
CID 176896152
diazanium;3-carboxy-3-hydroxypentanedioate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 158907064
sodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 23689315
disodium;boric acid;3-carboxy-3,5-dihydroxy-5-oxopentanoate;chloride
CID 159592438
potassium;carbonic acid;3-carboxy-3,5-dihydroxy-5-oxopentanoate
CID 158416399
sodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylic acid;tetrahydrate
CID 173301811
dicalcium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;phosphate
CID 174594443

Frequently Asked Questions

What is the IUPAC name of 3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-(3,7-dimethylocta-1,6-dien-3-ylsulfanyl)ethyl-dimethylazanium?
The IUPAC name of 3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-(3,7-dimethylocta-1,6-dien-3-ylsulfanyl)ethyl-dimethylazanium (CID 110180528) is 3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-(3,7-dimethylocta-1,6-dien-3-ylsulfanyl)ethyl-dimethylazanium.
What is the SMILES notation for 3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-(3,7-dimethylocta-1,6-dien-3-ylsulfanyl)ethyl-dimethylazanium?
The canonical SMILES for 3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-(3,7-dimethylocta-1,6-dien-3-ylsulfanyl)ethyl-dimethylazanium is C=CC(C)(CCC=C(C)C)SCC[NH+](C)C.O=C([O-])CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-(3,7-dimethylocta-1,6-dien-3-ylsulfanyl)ethyl-dimethylazanium?
The InChIKey is OKBZLVQUAHEXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NS.C6H8O7/c1-7-14(4,10-8-9-13(2)3)16-12-11-15(5)6;7-3(8)1-6(13,5(11)12)2-4(9)10/h7,9H,1,8,10-12H2,2-6H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-(3,7-dimethylocta-1,6-dien-3-ylsulfanyl)ethyl-dimethylazanium?
3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-(3,7-dimethylocta-1,6-dien-3-ylsulfanyl)ethyl-dimethylazanium has a molecular weight of 433.57 g/mol, XLogP of -0.03, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-(3,7-dimethylocta-1,6-dien-3-ylsulfanyl)ethyl-dimethylazanium is sourced from PubChem (CID 110180528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).