19-methylicosa-2,4-dienoic acid

C21H38O2 — CID 170315585

IUPAC19-methylicosa-2,4-dienoic acid
SMILESCC(C)CCCCCCCCCCCCCC=CC=CC(=O)O
InChIInChI=1S/C21H38O2/c1-20(2)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21(22)23/h13,15,17,19-20H,3-12,14,16,18H2,1-2H3,(H,22,23)
InChIKeyXSNAHXWDHYPOIE-UHFFFAOYSA-N
MW322.53 g/mol
LogP6.91
Rot. Bonds16

About 19-methylicosa-2,4-dienoic acid

19-methylicosa-2,4-dienoic acid (PubChem CID 170315585) has the molecular formula C21H38O2 and a molecular weight of 322.53 g/mol. Its IUPAC name is 19-methylicosa-2,4-dienoic acid.

Molecular Properties

Compound Name19-methylicosa-2,4-dienoic acid
PubChem CID170315585
Molecular FormulaC21H38O2
Molecular Weight322.53 g/mol
Exact Mass322.29
IUPAC Name19-methylicosa-2,4-dienoic acid
SMILESCC(C)CCCCCCCCCCCCCC=CC=CC(=O)O
InChIInChI=1S/C21H38O2/c1-20(2)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21(22)23/h13,15,17,19-20H,3-12,14,16,18H2,1-2H3,(H,22,23)
InChIKeyXSNAHXWDHYPOIE-UHFFFAOYSA-N
XLogP6.91
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.53
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

20-methylhenicosa-2,4-dienoic acid
CID 118268246
20-methylhenicosa-2,4-dienedioic acid
CID 118414903
(2E,4E)-tetracosa-2,4-dienoic acid
CID 19784025
(2E,4E)-undeca-2,4-dienoic acid
CID 5312374
pentadeca-2,4-dienoic acid
CID 54493784
(2E,4E)-icosa-2,4-dienoic acid
CID 11483665
triaconta-2,4-dienoic acid
CID 54201076
15-hydroperoxyicosa-2,4-dienoic acid
CID 123617978
13,14-dihydroxydocosa-2,4,6-trienoic acid
CID 169110942
17,18-dihydroxyicosa-2,4,6,8,10-pentaenoic acid
CID 87070327
(2E,4E,6E)-15-hydroxyicosa-2,4,6-trienoic acid
CID 6439617
azane;dodeca-2,4-dienoic acid
CID 174563549

Frequently Asked Questions

What is the IUPAC name of 19-methylicosa-2,4-dienoic acid?
The IUPAC name of 19-methylicosa-2,4-dienoic acid (CID 170315585) is 19-methylicosa-2,4-dienoic acid.
What is the SMILES notation for 19-methylicosa-2,4-dienoic acid?
The canonical SMILES for 19-methylicosa-2,4-dienoic acid is CC(C)CCCCCCCCCCCCCC=CC=CC(=O)O.
What is the InChIKey of 19-methylicosa-2,4-dienoic acid?
The InChIKey is XSNAHXWDHYPOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O2/c1-20(2)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21(22)23/h13,15,17,19-20H,3-12,14,16,18H2,1-2H3,(H,22,23).
What are the key properties of 19-methylicosa-2,4-dienoic acid?
19-methylicosa-2,4-dienoic acid has a molecular weight of 322.53 g/mol, XLogP of 6.91, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 19-methylicosa-2,4-dienoic acid is sourced from PubChem (CID 170315585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).