hex-5-ene-1,3,5-tricarboxylic acid

C9H12O6 — CID 19981164

IUPAChex-5-ene-1,3,5-tricarboxylic acid
SMILESC=C(CC(CCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C9H12O6/c1-5(8(12)13)4-6(9(14)15)2-3-7(10)11/h6H,1-4H2,(H,10,11)(H,12,13)(H,14,15)
InChIKeyMFGHWRQPWTYNPP-UHFFFAOYSA-N
MW216.19 g/mol
LogP0.58
Rot. Bonds7

About hex-5-ene-1,3,5-tricarboxylic acid

hex-5-ene-1,3,5-tricarboxylic acid (PubChem CID 19981164) has the molecular formula C9H12O6 and a molecular weight of 216.19 g/mol. Its IUPAC name is hex-5-ene-1,3,5-tricarboxylic acid.

Molecular Properties

Compound Namehex-5-ene-1,3,5-tricarboxylic acid
PubChem CID19981164
Molecular FormulaC9H12O6
Molecular Weight216.19 g/mol
Exact Mass216.06
IUPAC Namehex-5-ene-1,3,5-tricarboxylic acid
SMILESC=C(CC(CCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C9H12O6/c1-5(8(12)13)4-6(9(14)15)2-3-7(10)11/h6H,1-4H2,(H,10,11)(H,12,13)(H,14,15)
InChIKeyMFGHWRQPWTYNPP-UHFFFAOYSA-N
XLogP0.58
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.19
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 87308433
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CID 89155877
4-(2-ethylhexoxycarbonyl)-2-methylideneheptanedioic acid
CID 101280921
butanedioic acid;2-(hydroxymethyl)pentanedioic acid
CID 87135805
2-(2-methylprop-2-enyl)hexanedioic acid
CID 87346147
(2S)-2-aminopentanedioic acid;2-methylidenebutanedioic acid
CID 118513954
2-methylidenepentanedioic acid
CID 88647821
(3S,6R)-6-(tert-butylamino)-5-oxooctane-1,3,8-tricarboxylic acid
CID 162074248
(2R)-2-(3-oxobutyl)butanedioic acid
CID 88997259
2-fluoro-4-methylidenepentanedioic acid
CID 87321628
heptadecane-1,2,17-tricarboxylic acid
CID 174547232
heptane-1,2,7-tricarboxylic acid
CID 86256210

Frequently Asked Questions

What is the IUPAC name of hex-5-ene-1,3,5-tricarboxylic acid?
The IUPAC name of hex-5-ene-1,3,5-tricarboxylic acid (CID 19981164) is hex-5-ene-1,3,5-tricarboxylic acid.
What is the SMILES notation for hex-5-ene-1,3,5-tricarboxylic acid?
The canonical SMILES for hex-5-ene-1,3,5-tricarboxylic acid is C=C(CC(CCC(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of hex-5-ene-1,3,5-tricarboxylic acid?
The InChIKey is MFGHWRQPWTYNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O6/c1-5(8(12)13)4-6(9(14)15)2-3-7(10)11/h6H,1-4H2,(H,10,11)(H,12,13)(H,14,15).
What are the key properties of hex-5-ene-1,3,5-tricarboxylic acid?
hex-5-ene-1,3,5-tricarboxylic acid has a molecular weight of 216.19 g/mol, XLogP of 0.58, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hex-5-ene-1,3,5-tricarboxylic acid is sourced from PubChem (CID 19981164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).