6-methyltrideca-2,4-dienedioic acid

C14H22O4 — CID 175056311

IUPAC6-methyltrideca-2,4-dienedioic acid
SMILESCC(C=CC=CC(=O)O)CCCCCCC(=O)O
InChIInChI=1S/C14H22O4/c1-12(9-6-7-11-14(17)18)8-4-2-3-5-10-13(15)16/h6-7,9,11-12H,2-5,8,10H2,1H3,(H,15,16)(H,17,18)
InChIKeyXYABDJHANAZTPU-UHFFFAOYSA-N
MW254.33 g/mol
LogP3.24
Rot. Bonds10

About 6-methyltrideca-2,4-dienedioic acid

6-methyltrideca-2,4-dienedioic acid (PubChem CID 175056311) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is 6-methyltrideca-2,4-dienedioic acid.

Molecular Properties

Compound Name6-methyltrideca-2,4-dienedioic acid
PubChem CID175056311
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name6-methyltrideca-2,4-dienedioic acid
SMILESCC(C=CC=CC(=O)O)CCCCCCC(=O)O
InChIInChI=1S/C14H22O4/c1-12(9-6-7-11-14(17)18)8-4-2-3-5-10-13(15)16/h6-7,9,11-12H,2-5,8,10H2,1H3,(H,15,16)(H,17,18)
InChIKeyXYABDJHANAZTPU-UHFFFAOYSA-N
XLogP3.24
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

(7Z,9Z,11E)-6-hydroxy-13-methyloctadeca-7,9,11-trienoic acid
CID 90059451
docosanedioic acid;(2E,4E)-hexa-2,4-dienoic acid
CID 174871990
11-acetyloxy-9-methylundec-10-enoic acid
CID 174156021
copper;6-methylheptanoic acid;7-methyloctanoic acid
CID 170842842
(E)-4-methyltetradec-2-enoic acid
CID 173352049
(7E,11E)-6,10-dimethyloctadeca-7,11-dienedioic acid
CID 171377638
9-methylnonadec-10-enoic acid
CID 57288184
(8E,10Z,13Z)-7,16,17-trimethyldocosa-8,10,13-trienoic acid
CID 146174374
8-methylhexadec-2-enedioic acid
CID 150047920
(2E,4Z,6E,8E,10Z,12E)-14-hydroxydocosa-2,4,6,8,10,12-hexaenoic acid
CID 70674061
16-methylheptadecanoic acid
CID 87200881
19-methylheptatriacontanedioic acid
CID 141009772

Frequently Asked Questions

What is the IUPAC name of 6-methyltrideca-2,4-dienedioic acid?
The IUPAC name of 6-methyltrideca-2,4-dienedioic acid (CID 175056311) is 6-methyltrideca-2,4-dienedioic acid.
What is the SMILES notation for 6-methyltrideca-2,4-dienedioic acid?
The canonical SMILES for 6-methyltrideca-2,4-dienedioic acid is CC(C=CC=CC(=O)O)CCCCCCC(=O)O.
What is the InChIKey of 6-methyltrideca-2,4-dienedioic acid?
The InChIKey is XYABDJHANAZTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-12(9-6-7-11-14(17)18)8-4-2-3-5-10-13(15)16/h6-7,9,11-12H,2-5,8,10H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 6-methyltrideca-2,4-dienedioic acid?
6-methyltrideca-2,4-dienedioic acid has a molecular weight of 254.33 g/mol, XLogP of 3.24, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyltrideca-2,4-dienedioic acid is sourced from PubChem (CID 175056311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).