4-(2-carboxyethylidene)dec-5-ene-1,5,10-tricarboxylic acid

C16H22O8 — CID 57073274

IUPAC4-(2-carboxyethylidene)dec-5-ene-1,5,10-tricarboxylic acid
SMILESO=C(O)CC=C(CCCC(=O)O)C(=CCCCCC(=O)O)C(=O)O
InChIInChI=1S/C16H22O8/c17-13(18)7-3-1-2-6-12(16(23)24)11(9-10-15(21)22)5-4-8-14(19)20/h6,9H,1-5,7-8,10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)
InChIKeyWVRXMZGHHYHZJD-UHFFFAOYSA-N
MW342.34 g/mol
LogP2.30
Rot. Bonds13

About 4-(2-carboxyethylidene)dec-5-ene-1,5,10-tricarboxylic acid

4-(2-carboxyethylidene)dec-5-ene-1,5,10-tricarboxylic acid (PubChem CID 57073274) has the molecular formula C16H22O8 and a molecular weight of 342.34 g/mol. Its IUPAC name is 4-(2-carboxyethylidene)dec-5-ene-1,5,10-tricarboxylic acid.

Molecular Properties

Compound Name4-(2-carboxyethylidene)dec-5-ene-1,5,10-tricarboxylic acid
PubChem CID57073274
Molecular FormulaC16H22O8
Molecular Weight342.34 g/mol
Exact Mass342.13
IUPAC Name4-(2-carboxyethylidene)dec-5-ene-1,5,10-tricarboxylic acid
SMILESO=C(O)CC=C(CCCC(=O)O)C(=CCCCCC(=O)O)C(=O)O
InChIInChI=1S/C16H22O8/c17-13(18)7-3-1-2-6-12(16(23)24)11(9-10-15(21)22)5-4-8-14(19)20/h6,9H,1-5,7-8,10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)
InChIKeyWVRXMZGHHYHZJD-UHFFFAOYSA-N
XLogP2.30
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.34
LogP ≤ 52.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

non-4-ene-1,5,9-tricarboxylic acid
CID 71396049
(E)-2-methylnon-2-enedioic acid
CID 87072449
2-octylpent-2-enedioic acid
CID 78151404
octadeca-3,6,9-trienedioic acid
CID 54105709
(9Z,33Z)-dotetraconta-9,33-dienedioic acid
CID 87211353
nonatriaconta-9,30-dienedioic acid
CID 151730999
(9Z,30Z)-nonatriaconta-9,30-dienedioic acid
CID 151731001
tetradec-6-enedioic acid
CID 151545129
2-phenylhexacos-2-enedioic acid
CID 150773917
tetradeca-5,8-dienedioic acid
CID 54091580
(9Z,12Z)-henicosa-9,12-dienedioic acid
CID 88967017
2-hexylidenepropanedioic acid
CID 21274064

Frequently Asked Questions

What is the IUPAC name of 4-(2-carboxyethylidene)dec-5-ene-1,5,10-tricarboxylic acid?
The IUPAC name of 4-(2-carboxyethylidene)dec-5-ene-1,5,10-tricarboxylic acid (CID 57073274) is 4-(2-carboxyethylidene)dec-5-ene-1,5,10-tricarboxylic acid.
What is the SMILES notation for 4-(2-carboxyethylidene)dec-5-ene-1,5,10-tricarboxylic acid?
The canonical SMILES for 4-(2-carboxyethylidene)dec-5-ene-1,5,10-tricarboxylic acid is O=C(O)CC=C(CCCC(=O)O)C(=CCCCCC(=O)O)C(=O)O.
What is the InChIKey of 4-(2-carboxyethylidene)dec-5-ene-1,5,10-tricarboxylic acid?
The InChIKey is WVRXMZGHHYHZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O8/c17-13(18)7-3-1-2-6-12(16(23)24)11(9-10-15(21)22)5-4-8-14(19)20/h6,9H,1-5,7-8,10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24).
What are the key properties of 4-(2-carboxyethylidene)dec-5-ene-1,5,10-tricarboxylic acid?
4-(2-carboxyethylidene)dec-5-ene-1,5,10-tricarboxylic acid has a molecular weight of 342.34 g/mol, XLogP of 2.30, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-carboxyethylidene)dec-5-ene-1,5,10-tricarboxylic acid is sourced from PubChem (CID 57073274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).