(5E)-2-hydroxy-6,10-dimethyl-4-oxoundeca-5,9-diene-1,2,3-tricarboxylic acid

C16H22O8 — CID 142655215

IUPAC(5E)-2-hydroxy-6,10-dimethyl-4-oxoundeca-5,9-diene-1,2,3-tricarboxylic acid
SMILESCC(C)=CCC/C(C)=C/C(=O)C(C(=O)O)C(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C16H22O8/c1-9(2)5-4-6-10(3)7-11(17)13(14(20)21)16(24,15(22)23)8-12(18)19/h5,7,13,24H,4,6,8H2,1-3H3,(H,18,19)(H,20,21)(H,22,23)/b10-7+
InChIKeyBTKGYUSKCSKVRP-JXMROGBWSA-N
MW342.34 g/mol
LogP1.24
Rot. Bonds10

About (5E)-2-hydroxy-6,10-dimethyl-4-oxoundeca-5,9-diene-1,2,3-tricarboxylic acid

(5E)-2-hydroxy-6,10-dimethyl-4-oxoundeca-5,9-diene-1,2,3-tricarboxylic acid (PubChem CID 142655215) has the molecular formula C16H22O8 and a molecular weight of 342.34 g/mol. Its IUPAC name is (5E)-2-hydroxy-6,10-dimethyl-4-oxoundeca-5,9-diene-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name(5E)-2-hydroxy-6,10-dimethyl-4-oxoundeca-5,9-diene-1,2,3-tricarboxylic acid
PubChem CID142655215
Molecular FormulaC16H22O8
Molecular Weight342.34 g/mol
Exact Mass342.13
IUPAC Name(5E)-2-hydroxy-6,10-dimethyl-4-oxoundeca-5,9-diene-1,2,3-tricarboxylic acid
SMILESCC(C)=CCC/C(C)=C/C(=O)C(C(=O)O)C(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C16H22O8/c1-9(2)5-4-6-10(3)7-11(17)13(14(20)21)16(24,15(22)23)8-12(18)19/h5,7,13,24H,4,6,8H2,1-3H3,(H,18,19)(H,20,21)(H,22,23)/b10-7+
InChIKeyBTKGYUSKCSKVRP-JXMROGBWSA-N
XLogP1.24
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.34
LogP ≤ 51.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 87214601
Methacryloyl-2-oxy-1,2,3-propanetricarboxylic acid
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2-Tert-butylcyclohexa-2,5-diene-1,4-dione;2-hydroxy-4-methylpentane-1,2,3-tricarboxylic acid
CID 69621052
3,7-Dimethyloct-6-enyl formate;2-hydroxybutane-1,2,3-tricarboxylic acid
CID 87642585
4-Acetyl-5-hydroxy-6-prop-2-enylnona-1,8-diene-3,4,5-tricarboxylic acid
CID 88596711
2-hydroxy-2-(2-methoxy-2-oxoethyl)butanedioic acid;(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 90427889
2-Hydroxybutane-1,2,3-tricarboxylic acid;2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 90427890
2-Hydroxy-6,10-dimethylundeca-5,9-diene-1,2,3-tricarboxylic acid
CID 91114582
2-hydroxypropane-1,2,3-tricarboxylic acid;(4R)-1-methyl-4-prop-1-en-2-ylcyclohexene
CID 146502814
2-hydroxypropane-1,2,3-tricarboxylic acid;2-(2-oxopentan-3-yl)butanedioic acid;2-(2-oxopropyl)butanedioic acid;bis((E)-prop-1-ene-1,2,3-tricarboxylic acid)
CID 160127213
2-Hydroxypropane-1,2,3-tricarboxylic acid;non-3-en-2-one
CID 160571705

Frequently Asked Questions

What is the IUPAC name of (5E)-2-hydroxy-6,10-dimethyl-4-oxoundeca-5,9-diene-1,2,3-tricarboxylic acid?
The IUPAC name of (5E)-2-hydroxy-6,10-dimethyl-4-oxoundeca-5,9-diene-1,2,3-tricarboxylic acid (CID 142655215) is (5E)-2-hydroxy-6,10-dimethyl-4-oxoundeca-5,9-diene-1,2,3-tricarboxylic acid.
What is the SMILES notation for (5E)-2-hydroxy-6,10-dimethyl-4-oxoundeca-5,9-diene-1,2,3-tricarboxylic acid?
The canonical SMILES for (5E)-2-hydroxy-6,10-dimethyl-4-oxoundeca-5,9-diene-1,2,3-tricarboxylic acid is CC(C)=CCC/C(C)=C/C(=O)C(C(=O)O)C(O)(CC(=O)O)C(=O)O.
What is the InChIKey of (5E)-2-hydroxy-6,10-dimethyl-4-oxoundeca-5,9-diene-1,2,3-tricarboxylic acid?
The InChIKey is BTKGYUSKCSKVRP-JXMROGBWSA-N. The full InChI is InChI=1S/C16H22O8/c1-9(2)5-4-6-10(3)7-11(17)13(14(20)21)16(24,15(22)23)8-12(18)19/h5,7,13,24H,4,6,8H2,1-3H3,(H,18,19)(H,20,21)(H,22,23)/b10-7+.
What are the key properties of (5E)-2-hydroxy-6,10-dimethyl-4-oxoundeca-5,9-diene-1,2,3-tricarboxylic acid?
(5E)-2-hydroxy-6,10-dimethyl-4-oxoundeca-5,9-diene-1,2,3-tricarboxylic acid has a molecular weight of 342.34 g/mol, XLogP of 1.24, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-hydroxy-6,10-dimethyl-4-oxoundeca-5,9-diene-1,2,3-tricarboxylic acid is sourced from PubChem (CID 142655215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).