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

C44H85NO4 — CID 157466500

IUPAC[5-(dimethylamino)-2-[(Z)-octadec-9-enoyl]oxypentyl] (Z)-octadec-9-enoate;methane
SMILESC.CCCCCCCC/C=C\CCCCCCCC(=O)OCC(CCCN(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C43H81NO4.CH4/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;1H4/b21-19-,22-20-;
InChIKeyBUNSAMFLUSJOMK-JDVCJPALSA-N
MW692.17 g/mol
LogP13.49
Rot. Bonds37

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

[5-(dimethylamino)-2-[(Z)-octadec-9-enoyl]oxypentyl] (Z)-octadec-9-enoate;methane (PubChem CID 157466500) has the molecular formula C44H85NO4 and a molecular weight of 692.17 g/mol. Its IUPAC name is [5-(dimethylamino)-2-[(Z)-octadec-9-enoyl]oxypentyl] (Z)-octadec-9-enoate;methane.

Molecular Properties

Compound Name[5-(dimethylamino)-2-[(Z)-octadec-9-enoyl]oxypentyl] (Z)-octadec-9-enoate;methane
PubChem CID157466500
Molecular FormulaC44H85NO4
Molecular Weight692.17 g/mol
Exact Mass691.65
IUPAC Name[5-(dimethylamino)-2-[(Z)-octadec-9-enoyl]oxypentyl] (Z)-octadec-9-enoate;methane
SMILESC.CCCCCCCC/C=C\CCCCCCCC(=O)OCC(CCCN(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C43H81NO4.CH4/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;1H4/b21-19-,22-20-;
InChIKeyBUNSAMFLUSJOMK-JDVCJPALSA-N
XLogP13.49
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds37
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.17
LogP ≤ 513.49
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
CID 122429890
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-nonadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropyl] nonacosanoate
CID 165212930

Frequently Asked Questions

What is the IUPAC name of [5-(dimethylamino)-2-[(Z)-octadec-9-enoyl]oxypentyl] (Z)-octadec-9-enoate;methane?
The IUPAC name of [5-(dimethylamino)-2-[(Z)-octadec-9-enoyl]oxypentyl] (Z)-octadec-9-enoate;methane (CID 157466500) is [5-(dimethylamino)-2-[(Z)-octadec-9-enoyl]oxypentyl] (Z)-octadec-9-enoate;methane.
What is the SMILES notation for [5-(dimethylamino)-2-[(Z)-octadec-9-enoyl]oxypentyl] (Z)-octadec-9-enoate;methane?
The canonical SMILES for [5-(dimethylamino)-2-[(Z)-octadec-9-enoyl]oxypentyl] (Z)-octadec-9-enoate;methane is C.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;methane?
The InChIKey is BUNSAMFLUSJOMK-JDVCJPALSA-N. The full InChI is InChI=1S/C43H81NO4.CH4/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;1H4/b21-19-,22-20-;.
What are the key properties of [5-(dimethylamino)-2-[(Z)-octadec-9-enoyl]oxypentyl] (Z)-octadec-9-enoate;methane?
[5-(dimethylamino)-2-[(Z)-octadec-9-enoyl]oxypentyl] (Z)-octadec-9-enoate;methane has a molecular weight of 692.17 g/mol, XLogP of 13.49, 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;methane is sourced from PubChem (CID 157466500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).