[2-[2-[3-(butylamino)propyl]heptanoylamino]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate

C53H100N2O5 — CID 59966138

IUPAC[2-[2-[3-(butylamino)propyl]heptanoylamino]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)NC(=O)C(CCCCC)CCCNCCCC
InChIInChI=1S/C53H100N2O5/c1-5-9-13-15-17-19-21-23-25-27-29-31-33-35-38-43-51(56)59-47-50(55-53(58)49(41-37-11-7-3)42-40-46-54-45-12-8-4)48-60-52(57)44-39-36-34-32-30-28-26-24-22-20-18-16-14-10-6-2/h23-26,49-50,54H,5-22,27-48H2,1-4H3,(H,55,58)/b25-23-,26-24-
InChIKeyRLHKXCDSJROEOF-YPAXQUSRSA-N
MW845.39 g/mol
LogP15.00
Rot. Bonds47

About [2-[2-[3-(butylamino)propyl]heptanoylamino]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate

[2-[2-[3-(butylamino)propyl]heptanoylamino]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate (PubChem CID 59966138) has the molecular formula C53H100N2O5 and a molecular weight of 845.39 g/mol. Its IUPAC name is [2-[2-[3-(butylamino)propyl]heptanoylamino]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[2-[2-[3-(butylamino)propyl]heptanoylamino]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
PubChem CID59966138
Molecular FormulaC53H100N2O5
Molecular Weight845.39 g/mol
Exact Mass844.76
IUPAC Name[2-[2-[3-(butylamino)propyl]heptanoylamino]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)NC(=O)C(CCCCC)CCCNCCCC
InChIInChI=1S/C53H100N2O5/c1-5-9-13-15-17-19-21-23-25-27-29-31-33-35-38-43-51(56)59-47-50(55-53(58)49(41-37-11-7-3)42-40-46-54-45-12-8-4)48-60-52(57)44-39-36-34-32-30-28-26-24-22-20-18-16-14-10-6-2/h23-26,49-50,54H,5-22,27-48H2,1-4H3,(H,55,58)/b25-23-,26-24-
InChIKeyRLHKXCDSJROEOF-YPAXQUSRSA-N
XLogP15.00
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds47
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.39
LogP ≤ 515.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[2-[3-(butylamino)propyl]heptanoylamino]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate with MolForge

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Related Compounds

N,O-dioleoylethanolamine
CID 71768174
2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]ethyl 2-propylpentanoate
CID 162646490
ethyl (2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-[(Z)-prop-1-enyl]pyrrolidine-2-carboxylate
CID 11370330
N-(15-methyl-3-(13-methyl-4Z-tetradecenoyloxy)-hexadecanoyl)-glycine methyl ester
CID 138454230
2-((2-(Oleoylamino)ethyl)amino)ethyl oleate
CID 6432937
O-oleoylanandamide
CID 71768152
ethyl (2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-[(E)-prop-1-enyl]pyrrolidine-2-carboxylate
CID 11426895
2-(2-propylpentanoylamino)ethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 162658603
N-[N-[3R-15-methyl-3-(13-methyl-4Z-tetradecenoyloxy)-hexadecanoyl]glycyl]-L-serine methyl ester
CID 139590624
N-(3R-(15-methyl-3-(13-methyl-tetradecanoyloxy)-hexadecanoyl)-glycyl)-L-serine methyl ester
CID 138454220
D-Proline, 5-((1R,2S)-1-(acetylamino)-2-methoxy-2-methylpentyl)-4-(1Z)-1-propenyl-, ethyl ester, (4S,5R)-
CID 69869094
Isostearyl dilinoleamidopropyl betainate chloride
CID 131635020

Frequently Asked Questions

What is the IUPAC name of [2-[2-[3-(butylamino)propyl]heptanoylamino]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?
The IUPAC name of [2-[2-[3-(butylamino)propyl]heptanoylamino]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate (CID 59966138) is [2-[2-[3-(butylamino)propyl]heptanoylamino]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate.
What is the SMILES notation for [2-[2-[3-(butylamino)propyl]heptanoylamino]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?
The canonical SMILES for [2-[2-[3-(butylamino)propyl]heptanoylamino]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)NC(=O)C(CCCCC)CCCNCCCC.
What is the InChIKey of [2-[2-[3-(butylamino)propyl]heptanoylamino]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?
The InChIKey is RLHKXCDSJROEOF-YPAXQUSRSA-N. The full InChI is InChI=1S/C53H100N2O5/c1-5-9-13-15-17-19-21-23-25-27-29-31-33-35-38-43-51(56)59-47-50(55-53(58)49(41-37-11-7-3)42-40-46-54-45-12-8-4)48-60-52(57)44-39-36-34-32-30-28-26-24-22-20-18-16-14-10-6-2/h23-26,49-50,54H,5-22,27-48H2,1-4H3,(H,55,58)/b25-23-,26-24-.
What are the key properties of [2-[2-[3-(butylamino)propyl]heptanoylamino]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?
[2-[2-[3-(butylamino)propyl]heptanoylamino]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate has a molecular weight of 845.39 g/mol, XLogP of 15.00, 47 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[3-(butylamino)propyl]heptanoylamino]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 59966138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).