(7Z,10Z,13Z,16Z,19Z)-N-(5-methyl-2-oxohexan-3-yl)docosa-7,10,13,16,19-pentaenamide

C29H47NO2 — CID 129181068

IUPAC(7Z,10Z,13Z,16Z,19Z)-N-(5-methyl-2-oxohexan-3-yl)docosa-7,10,13,16,19-pentaenamide
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)NC(CC(C)C)C(C)=O
InChIInChI=1S/C29H47NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29(32)30-28(27(4)31)25-26(2)3/h6-7,9-10,12-13,15-16,18-19,26,28H,5,8,11,14,17,20-25H2,1-4H3,(H,30,32)/b7-6-,10-9-,13-12-,16-15-,19-18-
InChIKeyYXCFNYUOUWOHML-WMPRHZDHSA-N
MW441.70 g/mol
LogP7.81
Rot. Bonds19

About (7Z,10Z,13Z,16Z,19Z)-N-(5-methyl-2-oxohexan-3-yl)docosa-7,10,13,16,19-pentaenamide

(7Z,10Z,13Z,16Z,19Z)-N-(5-methyl-2-oxohexan-3-yl)docosa-7,10,13,16,19-pentaenamide (PubChem CID 129181068) has the molecular formula C29H47NO2 and a molecular weight of 441.70 g/mol. Its IUPAC name is (7Z,10Z,13Z,16Z,19Z)-N-(5-methyl-2-oxohexan-3-yl)docosa-7,10,13,16,19-pentaenamide.

Molecular Properties

Compound Name(7Z,10Z,13Z,16Z,19Z)-N-(5-methyl-2-oxohexan-3-yl)docosa-7,10,13,16,19-pentaenamide
PubChem CID129181068
Molecular FormulaC29H47NO2
Molecular Weight441.70 g/mol
Exact Mass441.36
IUPAC Name(7Z,10Z,13Z,16Z,19Z)-N-(5-methyl-2-oxohexan-3-yl)docosa-7,10,13,16,19-pentaenamide
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)NC(CC(C)C)C(C)=O
InChIInChI=1S/C29H47NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29(32)30-28(27(4)31)25-26(2)3/h6-7,9-10,12-13,15-16,18-19,26,28H,5,8,11,14,17,20-25H2,1-4H3,(H,30,32)/b7-6-,10-9-,13-12-,16-15-,19-18-
InChIKeyYXCFNYUOUWOHML-WMPRHZDHSA-N
XLogP7.81
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.70
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (7Z,10Z,13Z,16Z,19Z)-N-(5-methyl-2-oxohexan-3-yl)docosa-7,10,13,16,19-pentaenamide with MolForge

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Related Compounds

methyl (2S)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-4-methylpentanoate
CID 126722993
(2S)-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]-4-methylpentanoic acid
CID 171116894
sodium (2S)-4-methyl-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]pentanoate
CID 141395203
methyl 2-(docosa-4,7,10,13,16,19-hexaenoylamino)-4-methylpentanoate
CID 72539769
methane;4-methyl-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid
CID 157439581
(2S)-5-amino-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]-5-oxopentanoic acid
CID 20832333
(2S)-2-[[(Z)-18-hydroxyoctadec-9-enoyl]amino]-4-methylpentanoic acid
CID 172875087
N-[(2S)-1-hydroxy-4-methylpentan-2-yl]octadeca-9,12-dienamide
CID 123156271
N-silyloctadeca-9,12,15-trienamide
CID 123430456
CID 87067082
CID 87067082
(2S)-4-(diaminomethylideneamino)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]butanoic acid
CID 171116617
(5E,8E,11E,14E,17E)-N-(1-hydroxypropan-2-yl)icosa-5,8,11,14,17-pentaenamide
CID 171042572

Frequently Asked Questions

What is the IUPAC name of (7Z,10Z,13Z,16Z,19Z)-N-(5-methyl-2-oxohexan-3-yl)docosa-7,10,13,16,19-pentaenamide?
The IUPAC name of (7Z,10Z,13Z,16Z,19Z)-N-(5-methyl-2-oxohexan-3-yl)docosa-7,10,13,16,19-pentaenamide (CID 129181068) is (7Z,10Z,13Z,16Z,19Z)-N-(5-methyl-2-oxohexan-3-yl)docosa-7,10,13,16,19-pentaenamide.
What is the SMILES notation for (7Z,10Z,13Z,16Z,19Z)-N-(5-methyl-2-oxohexan-3-yl)docosa-7,10,13,16,19-pentaenamide?
The canonical SMILES for (7Z,10Z,13Z,16Z,19Z)-N-(5-methyl-2-oxohexan-3-yl)docosa-7,10,13,16,19-pentaenamide is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)NC(CC(C)C)C(C)=O.
What is the InChIKey of (7Z,10Z,13Z,16Z,19Z)-N-(5-methyl-2-oxohexan-3-yl)docosa-7,10,13,16,19-pentaenamide?
The InChIKey is YXCFNYUOUWOHML-WMPRHZDHSA-N. The full InChI is InChI=1S/C29H47NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29(32)30-28(27(4)31)25-26(2)3/h6-7,9-10,12-13,15-16,18-19,26,28H,5,8,11,14,17,20-25H2,1-4H3,(H,30,32)/b7-6-,10-9-,13-12-,16-15-,19-18-.
What are the key properties of (7Z,10Z,13Z,16Z,19Z)-N-(5-methyl-2-oxohexan-3-yl)docosa-7,10,13,16,19-pentaenamide?
(7Z,10Z,13Z,16Z,19Z)-N-(5-methyl-2-oxohexan-3-yl)docosa-7,10,13,16,19-pentaenamide has a molecular weight of 441.70 g/mol, XLogP of 7.81, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z,10Z,13Z,16Z,19Z)-N-(5-methyl-2-oxohexan-3-yl)docosa-7,10,13,16,19-pentaenamide is sourced from PubChem (CID 129181068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).