[3-(dimethylamino)-2-hexadec-9-enoyloxypropyl] hexadec-9-enoate

C37H69NO4 — CID 123439877

IUPAC[3-(dimethylamino)-2-hexadec-9-enoyloxypropyl] hexadec-9-enoate
SMILESCCCCCCC=CCCCCCCCC(=O)OCC(CN(C)C)OC(=O)CCCCCCCC=CCCCCCC
InChIInChI=1S/C37H69NO4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(39)41-34-35(33-38(3)4)42-37(40)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h15-18,35H,5-14,19-34H2,1-4H3
InChIKeyGTUNMVOGXXHDFS-UHFFFAOYSA-N
MW591.96 g/mol
LogP10.52
Rot. Bonds31

About [3-(dimethylamino)-2-hexadec-9-enoyloxypropyl] hexadec-9-enoate

[3-(dimethylamino)-2-hexadec-9-enoyloxypropyl] hexadec-9-enoate (PubChem CID 123439877) has the molecular formula C37H69NO4 and a molecular weight of 591.96 g/mol. Its IUPAC name is [3-(dimethylamino)-2-hexadec-9-enoyloxypropyl] hexadec-9-enoate.

Molecular Properties

Compound Name[3-(dimethylamino)-2-hexadec-9-enoyloxypropyl] hexadec-9-enoate
PubChem CID123439877
Molecular FormulaC37H69NO4
Molecular Weight591.96 g/mol
Exact Mass591.52
IUPAC Name[3-(dimethylamino)-2-hexadec-9-enoyloxypropyl] hexadec-9-enoate
SMILESCCCCCCC=CCCCCCCCC(=O)OCC(CN(C)C)OC(=O)CCCCCCCC=CCCCCCC
InChIInChI=1S/C37H69NO4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(39)41-34-35(33-38(3)4)42-37(40)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h15-18,35H,5-14,19-34H2,1-4H3
InChIKeyGTUNMVOGXXHDFS-UHFFFAOYSA-N
XLogP10.52
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds31
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.96
LogP ≤ 510.52
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

[3-(dimethylamino)-2-[(Z)-hexadec-9-enoyl]oxypropyl] (Z)-hexadec-9-enoate
CID 86685006
[(2S)-1-[(Z)-hexadec-9-enoyl]oxy-3-octadecanoyloxypropan-2-yl] docosanoate
CID 131755830
[3-[(Z)-pentadec-9-enoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] nonacosanoate
CID 165337071
2,3-bis[[(Z)-henicos-11-enoyl]oxy]propyl (Z)-hexacos-15-enoate
CID 165201620
2,3-bis[[(Z)-heptadec-7-enoyl]oxy]propyl (Z)-icos-11-enoate
CID 138252121
[2-[(Z)-pentadec-9-enoyl]oxy-3-tetradecanoyloxypropyl] icosanoate
CID 138295647
[2-[(Z)-heptadec-7-enoyl]oxy-3-pentadecanoyloxypropyl] nonadecanoate
CID 138247201
[2-[(Z)-henicos-11-enoyl]oxy-3-heptadecanoyloxypropyl] triacontanoate
CID 165200453
[2-docosanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-tetracos-13-enoate
CID 165322913
2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propyl (Z)-heptadec-9-enoate
CID 165281138
[3-henicosanoyloxy-2-[(Z)-henicos-11-enoyl]oxypropyl] (Z)-octacos-17-enoate
CID 165256577
[2-[(Z)-docos-13-enoyl]oxy-3-hexadecanoyloxypropyl] heptacosanoate
CID 165214680

Frequently Asked Questions

What is the IUPAC name of [3-(dimethylamino)-2-hexadec-9-enoyloxypropyl] hexadec-9-enoate?
The IUPAC name of [3-(dimethylamino)-2-hexadec-9-enoyloxypropyl] hexadec-9-enoate (CID 123439877) is [3-(dimethylamino)-2-hexadec-9-enoyloxypropyl] hexadec-9-enoate.
What is the SMILES notation for [3-(dimethylamino)-2-hexadec-9-enoyloxypropyl] hexadec-9-enoate?
The canonical SMILES for [3-(dimethylamino)-2-hexadec-9-enoyloxypropyl] hexadec-9-enoate is CCCCCCC=CCCCCCCCC(=O)OCC(CN(C)C)OC(=O)CCCCCCCC=CCCCCCC.
What is the InChIKey of [3-(dimethylamino)-2-hexadec-9-enoyloxypropyl] hexadec-9-enoate?
The InChIKey is GTUNMVOGXXHDFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H69NO4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(39)41-34-35(33-38(3)4)42-37(40)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h15-18,35H,5-14,19-34H2,1-4H3.
What are the key properties of [3-(dimethylamino)-2-hexadec-9-enoyloxypropyl] hexadec-9-enoate?
[3-(dimethylamino)-2-hexadec-9-enoyloxypropyl] hexadec-9-enoate has a molecular weight of 591.96 g/mol, XLogP of 10.52, 31 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylamino)-2-hexadec-9-enoyloxypropyl] hexadec-9-enoate is sourced from PubChem (CID 123439877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).