20-methylhenicosa-2,4-dienedioic acid

C22H38O4 — CID 118414903

IUPAC20-methylhenicosa-2,4-dienedioic acid
SMILESCC(CCCCCCCCCCCCCCC=CC=CC(=O)O)C(=O)O
InChIInChI=1S/C22H38O4/c1-20(22(25)26)18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21(23)24/h13,15,17,19-20H,2-12,14,16,18H2,1H3,(H,23,24)(H,25,26)
InChIKeyVLVSFNXGKIXMJN-UHFFFAOYSA-N
MW366.54 g/mol
LogP6.37
Rot. Bonds18

About 20-methylhenicosa-2,4-dienedioic acid

20-methylhenicosa-2,4-dienedioic acid (PubChem CID 118414903) has the molecular formula C22H38O4 and a molecular weight of 366.54 g/mol. Its IUPAC name is 20-methylhenicosa-2,4-dienedioic acid.

Molecular Properties

Compound Name20-methylhenicosa-2,4-dienedioic acid
PubChem CID118414903
Molecular FormulaC22H38O4
Molecular Weight366.54 g/mol
Exact Mass366.28
IUPAC Name20-methylhenicosa-2,4-dienedioic acid
SMILESCC(CCCCCCCCCCCCCCC=CC=CC(=O)O)C(=O)O
InChIInChI=1S/C22H38O4/c1-20(22(25)26)18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21(23)24/h13,15,17,19-20H,2-12,14,16,18H2,1H3,(H,23,24)(H,25,26)
InChIKeyVLVSFNXGKIXMJN-UHFFFAOYSA-N
XLogP6.37
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.54
LogP ≤ 56.37
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

19-methylicosa-2,4-dienoic acid
CID 170315585
20-methylhenicosa-2,4-dienoic acid
CID 118268246
(8E,10E,12Z)-2-methyloctadeca-8,10,12-trienoic acid
CID 87447749
(2E,4E,6E)-15-hydroxyicosa-2,4,6-trienoic acid
CID 6439617
(2R)-2-methylnon-8-enoic acid
CID 129385535
(E)-2-methylnon-7-enoic acid
CID 146276957
pentadeca-2,4-dienoic acid
CID 54493784
(2E,4E)-tetracosa-2,4-dienoic acid
CID 19784025
(2E,4E)-undeca-2,4-dienoic acid
CID 5312374
(2E,4E)-icosa-2,4-dienoic acid
CID 11483665
triaconta-2,4-dienoic acid
CID 54201076
13,14-dihydroxydocosa-2,4,6-trienoic acid
CID 169110942

Frequently Asked Questions

What is the IUPAC name of 20-methylhenicosa-2,4-dienedioic acid?
The IUPAC name of 20-methylhenicosa-2,4-dienedioic acid (CID 118414903) is 20-methylhenicosa-2,4-dienedioic acid.
What is the SMILES notation for 20-methylhenicosa-2,4-dienedioic acid?
The canonical SMILES for 20-methylhenicosa-2,4-dienedioic acid is CC(CCCCCCCCCCCCCCC=CC=CC(=O)O)C(=O)O.
What is the InChIKey of 20-methylhenicosa-2,4-dienedioic acid?
The InChIKey is VLVSFNXGKIXMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O4/c1-20(22(25)26)18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21(23)24/h13,15,17,19-20H,2-12,14,16,18H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 20-methylhenicosa-2,4-dienedioic acid?
20-methylhenicosa-2,4-dienedioic acid has a molecular weight of 366.54 g/mol, XLogP of 6.37, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 20-methylhenicosa-2,4-dienedioic acid is sourced from PubChem (CID 118414903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).