oxaldehydoyl 19-methyl-2-methylidene-4-oxoicosanoate

C24H40O5 — CID 57097971

IUPACoxaldehydoyl 19-methyl-2-methylidene-4-oxoicosanoate
SMILESC=C(CC(=O)CCCCCCCCCCCCCCC(C)C)C(=O)OC(=O)C=O
InChIInChI=1S/C24H40O5/c1-20(2)16-14-12-10-8-6-4-5-7-9-11-13-15-17-22(26)18-21(3)24(28)29-23(27)19-25/h19-20H,3-18H2,1-2H3
InChIKeyBSXSWGYEOHBMPF-UHFFFAOYSA-N
MW408.58 g/mol
LogP5.89
Rot. Bonds19

About oxaldehydoyl 19-methyl-2-methylidene-4-oxoicosanoate

oxaldehydoyl 19-methyl-2-methylidene-4-oxoicosanoate (PubChem CID 57097971) has the molecular formula C24H40O5 and a molecular weight of 408.58 g/mol. Its IUPAC name is oxaldehydoyl 19-methyl-2-methylidene-4-oxoicosanoate.

Molecular Properties

Compound Nameoxaldehydoyl 19-methyl-2-methylidene-4-oxoicosanoate
PubChem CID57097971
Molecular FormulaC24H40O5
Molecular Weight408.58 g/mol
Exact Mass408.29
IUPAC Nameoxaldehydoyl 19-methyl-2-methylidene-4-oxoicosanoate
SMILESC=C(CC(=O)CCCCCCCCCCCCCCC(C)C)C(=O)OC(=O)C=O
InChIInChI=1S/C24H40O5/c1-20(2)16-14-12-10-8-6-4-5-7-9-11-13-15-17-22(26)18-21(3)24(28)29-23(27)19-25/h19-20H,3-18H2,1-2H3
InChIKeyBSXSWGYEOHBMPF-UHFFFAOYSA-N
XLogP5.89
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.58
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 90733703
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CID 159096890
35-methylhexatriacontan-18-one
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CID 174552254

Frequently Asked Questions

What is the IUPAC name of oxaldehydoyl 19-methyl-2-methylidene-4-oxoicosanoate?
The IUPAC name of oxaldehydoyl 19-methyl-2-methylidene-4-oxoicosanoate (CID 57097971) is oxaldehydoyl 19-methyl-2-methylidene-4-oxoicosanoate.
What is the SMILES notation for oxaldehydoyl 19-methyl-2-methylidene-4-oxoicosanoate?
The canonical SMILES for oxaldehydoyl 19-methyl-2-methylidene-4-oxoicosanoate is C=C(CC(=O)CCCCCCCCCCCCCCC(C)C)C(=O)OC(=O)C=O.
What is the InChIKey of oxaldehydoyl 19-methyl-2-methylidene-4-oxoicosanoate?
The InChIKey is BSXSWGYEOHBMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O5/c1-20(2)16-14-12-10-8-6-4-5-7-9-11-13-15-17-22(26)18-21(3)24(28)29-23(27)19-25/h19-20H,3-18H2,1-2H3.
What are the key properties of oxaldehydoyl 19-methyl-2-methylidene-4-oxoicosanoate?
oxaldehydoyl 19-methyl-2-methylidene-4-oxoicosanoate has a molecular weight of 408.58 g/mol, XLogP of 5.89, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxaldehydoyl 19-methyl-2-methylidene-4-oxoicosanoate is sourced from PubChem (CID 57097971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).