non-4-ene-1,5,9-tricarboxylic acid

C12H18O6 — CID 71396049

IUPACnon-4-ene-1,5,9-tricarboxylic acid
SMILESO=C(O)CCCC=C(CCCCC(=O)O)C(=O)O
InChIInChI=1S/C12H18O6/c13-10(14)7-3-1-5-9(12(17)18)6-2-4-8-11(15)16/h5H,1-4,6-8H2,(H,13,14)(H,15,16)(H,17,18)
InChIKeyPCONOWYGAFCDLM-UHFFFAOYSA-N
MW258.27 g/mol
LogP1.90
Rot. Bonds10

About non-4-ene-1,5,9-tricarboxylic acid

non-4-ene-1,5,9-tricarboxylic acid (PubChem CID 71396049) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is non-4-ene-1,5,9-tricarboxylic acid.

Molecular Properties

Compound Namenon-4-ene-1,5,9-tricarboxylic acid
PubChem CID71396049
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Namenon-4-ene-1,5,9-tricarboxylic acid
SMILESO=C(O)CCCC=C(CCCCC(=O)O)C(=O)O
InChIInChI=1S/C12H18O6/c13-10(14)7-3-1-5-9(12(17)18)6-2-4-8-11(15)16/h5H,1-4,6-8H2,(H,13,14)(H,15,16)(H,17,18)
InChIKeyPCONOWYGAFCDLM-UHFFFAOYSA-N
XLogP1.90
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-octylundec-2-enoic acid
CID 87266721
(E)-2-octyldec-2-enoic acid
CID 87824483
6,6-difluorohex-5-enoic acid
CID 11298056
2-propylhex-2-enedioic acid
CID 163107431
6,6-difluorohex-5-enoic acid chloride
CID 86749714
(E)-9-acetyltetradec-9-enoic acid
CID 87201562
(E)-2-methylnon-2-enedioic acid
CID 87072449
9-acetyloctadec-9-enoic acid
CID 123865371
4-(2-carboxyethylidene)dec-5-ene-1,5,10-tricarboxylic acid
CID 57073274
(Z)-dodec-5-enedioic acid
CID 86751837
dodecanedioic acid;bis(tridecanedioic acid)
CID 87373965
decanedioic acid;icosanedioic acid
CID 161217033

Frequently Asked Questions

What is the IUPAC name of non-4-ene-1,5,9-tricarboxylic acid?
The IUPAC name of non-4-ene-1,5,9-tricarboxylic acid (CID 71396049) is non-4-ene-1,5,9-tricarboxylic acid.
What is the SMILES notation for non-4-ene-1,5,9-tricarboxylic acid?
The canonical SMILES for non-4-ene-1,5,9-tricarboxylic acid is O=C(O)CCCC=C(CCCCC(=O)O)C(=O)O.
What is the InChIKey of non-4-ene-1,5,9-tricarboxylic acid?
The InChIKey is PCONOWYGAFCDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O6/c13-10(14)7-3-1-5-9(12(17)18)6-2-4-8-11(15)16/h5H,1-4,6-8H2,(H,13,14)(H,15,16)(H,17,18).
What are the key properties of non-4-ene-1,5,9-tricarboxylic acid?
non-4-ene-1,5,9-tricarboxylic acid has a molecular weight of 258.27 g/mol, XLogP of 1.90, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for non-4-ene-1,5,9-tricarboxylic acid is sourced from PubChem (CID 71396049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).