icosa-2,4-dienoic acid;methyl icosa-2,4-dienoate

C41H74O4 — CID 173065923

IUPACicosa-2,4-dienoic acid;methyl icosa-2,4-dienoate
SMILESCCCCCCCCCCCCCCCC=CC=CC(=O)O.CCCCCCCCCCCCCCCC=CC=CC(=O)OC
InChIInChI=1S/C21H38O2.C20H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h17-20H,3-16H2,1-2H3;16-19H,2-15H2,1H3,(H,21,22)
InChIKeyLFCFVLOFUCEKQA-UHFFFAOYSA-N
MW631.04 g/mol
LogP13.42
Rot. Bonds32

About icosa-2,4-dienoic acid;methyl icosa-2,4-dienoate

icosa-2,4-dienoic acid;methyl icosa-2,4-dienoate (PubChem CID 173065923) has the molecular formula C41H74O4 and a molecular weight of 631.04 g/mol. Its IUPAC name is icosa-2,4-dienoic acid;methyl icosa-2,4-dienoate.

Molecular Properties

Compound Nameicosa-2,4-dienoic acid;methyl icosa-2,4-dienoate
PubChem CID173065923
Molecular FormulaC41H74O4
Molecular Weight631.04 g/mol
Exact Mass630.56
IUPAC Nameicosa-2,4-dienoic acid;methyl icosa-2,4-dienoate
SMILESCCCCCCCCCCCCCCCC=CC=CC(=O)O.CCCCCCCCCCCCCCCC=CC=CC(=O)OC
InChIInChI=1S/C21H38O2.C20H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h17-20H,3-16H2,1-2H3;16-19H,2-15H2,1H3,(H,21,22)
InChIKeyLFCFVLOFUCEKQA-UHFFFAOYSA-N
XLogP13.42
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.04
LogP ≤ 513.42
H-Bond Donors ≤ 51
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

methyl (4Z)-undeca-2,4-dienoate
CID 172824918
methyl (2E,4E)-octadeca-2,4,6-trienoate
CID 141180621
(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
pentadeca-2,4-dienoic acid
CID 54493784
cyclopropane;methyl icosa-2,4,6,8,10-pentaenoate
CID 173004856
(2E,4E,6E,8E)-henicosa-2,4,6,8-tetraenoic acid
CID 71774758
(2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoic acid;(2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoic acid
CID 18424809
azane;dodeca-2,4-dienoic acid
CID 174563549
(2Z,4E)-docosa-2,4,6,8,10-pentaenoic acid
CID 142697366

Frequently Asked Questions

What is the IUPAC name of icosa-2,4-dienoic acid;methyl icosa-2,4-dienoate?
The IUPAC name of icosa-2,4-dienoic acid;methyl icosa-2,4-dienoate (CID 173065923) is icosa-2,4-dienoic acid;methyl icosa-2,4-dienoate.
What is the SMILES notation for icosa-2,4-dienoic acid;methyl icosa-2,4-dienoate?
The canonical SMILES for icosa-2,4-dienoic acid;methyl icosa-2,4-dienoate is CCCCCCCCCCCCCCCC=CC=CC(=O)O.CCCCCCCCCCCCCCCC=CC=CC(=O)OC.
What is the InChIKey of icosa-2,4-dienoic acid;methyl icosa-2,4-dienoate?
The InChIKey is LFCFVLOFUCEKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O2.C20H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h17-20H,3-16H2,1-2H3;16-19H,2-15H2,1H3,(H,21,22).
What are the key properties of icosa-2,4-dienoic acid;methyl icosa-2,4-dienoate?
icosa-2,4-dienoic acid;methyl icosa-2,4-dienoate has a molecular weight of 631.04 g/mol, XLogP of 13.42, 32 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for icosa-2,4-dienoic acid;methyl icosa-2,4-dienoate is sourced from PubChem (CID 173065923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).