[5-(dimethylamino)-2-[(Z)-octadec-9-enoyl]oxypentyl] (Z)-octadec-9-enoate

C43H81NO4 — CID 122429890

IUPAC[5-(dimethylamino)-2-[(Z)-octadec-9-enoyl]oxypentyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(CCCN(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C43H81NO4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-42(45)47-40-41(36-35-39-44(3)4)48-43(46)38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,41H,5-18,23-40H2,1-4H3/b21-19-,22-20-
InChIKeyLLBBKZVYJROOEC-WRBBJXAJSA-N
MW676.12 g/mol
LogP12.86
Rot. Bonds37

About [5-(dimethylamino)-2-[(Z)-octadec-9-enoyl]oxypentyl] (Z)-octadec-9-enoate

[5-(dimethylamino)-2-[(Z)-octadec-9-enoyl]oxypentyl] (Z)-octadec-9-enoate (PubChem CID 122429890) has the molecular formula C43H81NO4 and a molecular weight of 676.12 g/mol. Its IUPAC name is [5-(dimethylamino)-2-[(Z)-octadec-9-enoyl]oxypentyl] (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[5-(dimethylamino)-2-[(Z)-octadec-9-enoyl]oxypentyl] (Z)-octadec-9-enoate
PubChem CID122429890
Molecular FormulaC43H81NO4
Molecular Weight676.12 g/mol
Exact Mass675.62
IUPAC Name[5-(dimethylamino)-2-[(Z)-octadec-9-enoyl]oxypentyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(CCCN(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C43H81NO4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-42(45)47-40-41(36-35-39-44(3)4)48-43(46)38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,41H,5-18,23-40H2,1-4H3/b21-19-,22-20-
InChIKeyLLBBKZVYJROOEC-WRBBJXAJSA-N
XLogP12.86
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds37
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.12
LogP ≤ 512.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[5-(dimethylamino)-2-[(Z)-octadec-9-enoyl]oxypentyl] (Z)-octadec-9-enoate;methane
CID 157466500
1-O-[2-[4-(dimethylamino)butanoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] 7-O-heptadecan-9-yl heptanedioate
CID 175901869
2-[5-(dimethylamino)pentanoyloxy]heptadecyl undecanoate
CID 169320630
[(2S)-5-[2-hydroxyethyl(methyl)amino]-2-[(6Z,12Z)-octadeca-6,12-dienoyl]oxypentyl] (6Z,12Z)-octadeca-6,12-dienoate
CID 164776892
[(2R)-3-[4-(dimethylamino)butanoyloxy]-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-hexadeca-9,12-dienoate
CID 164815641
[(2S)-4-(dimethylamino)-2-[(9Z,15Z)-octadeca-9,15-dienoyl]oxybutyl] (9Z,15Z)-octadeca-9,15-dienoate
CID 164776891
[3-(dimethylamino)-2-hexadec-9-enoyloxypropyl] hexadec-9-enoate
CID 123439877
[3-(dimethylamino)-2-[(Z)-hexadec-9-enoyl]oxypropyl] (Z)-hexadec-9-enoate
CID 86685006
[1-nonanoyloxy-3-[(Z)-tridec-9-enoyl]oxypropan-2-yl] tridecanoate
CID 164507188
bis[(Z)-oct-2-enyl] 8-[4-(dimethylamino)butanoyloxy]pentadecanedioate
CID 58069916
[(Z)-non-2-enyl] 10-[4-(dimethylamino)butanoyloxy]nonadecanoate
CID 71815262
[2-[(Z)-octadec-11-enoyl]oxy-3-tetradecanoyloxypropyl] (Z)-docos-11-enoate
CID 138169888

Frequently Asked Questions

What is the IUPAC name of [5-(dimethylamino)-2-[(Z)-octadec-9-enoyl]oxypentyl] (Z)-octadec-9-enoate?
The IUPAC name of [5-(dimethylamino)-2-[(Z)-octadec-9-enoyl]oxypentyl] (Z)-octadec-9-enoate (CID 122429890) is [5-(dimethylamino)-2-[(Z)-octadec-9-enoyl]oxypentyl] (Z)-octadec-9-enoate.
What is the SMILES notation for [5-(dimethylamino)-2-[(Z)-octadec-9-enoyl]oxypentyl] (Z)-octadec-9-enoate?
The canonical SMILES for [5-(dimethylamino)-2-[(Z)-octadec-9-enoyl]oxypentyl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCC(CCCN(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of [5-(dimethylamino)-2-[(Z)-octadec-9-enoyl]oxypentyl] (Z)-octadec-9-enoate?
The InChIKey is LLBBKZVYJROOEC-WRBBJXAJSA-N. The full InChI is InChI=1S/C43H81NO4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-42(45)47-40-41(36-35-39-44(3)4)48-43(46)38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,41H,5-18,23-40H2,1-4H3/b21-19-,22-20-.
What are the key properties of [5-(dimethylamino)-2-[(Z)-octadec-9-enoyl]oxypentyl] (Z)-octadec-9-enoate?
[5-(dimethylamino)-2-[(Z)-octadec-9-enoyl]oxypentyl] (Z)-octadec-9-enoate has a molecular weight of 676.12 g/mol, XLogP of 12.86, 37 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(dimethylamino)-2-[(Z)-octadec-9-enoyl]oxypentyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 122429890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).