1,3-di(tetradecanoyloxy)propan-2-yl 4-[3-[ethyl(methyl)amino]propoxycarbonyloxy]hexadecanoate

C54H103NO9 — CID 118168887

IUPAC1,3-di(tetradecanoyloxy)propan-2-yl 4-[3-[ethyl(methyl)amino]propoxycarbonyloxy]hexadecanoate
SMILESCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCC(CCCCCCCCCCCC)OC(=O)OCCCN(C)CC
InChIInChI=1S/C54H103NO9/c1-6-10-13-16-19-22-25-28-31-34-37-41-51(56)61-47-50(48-62-52(57)42-38-35-32-29-26-23-20-17-14-11-7-2)63-53(58)44-43-49(64-54(59)60-46-39-45-55(5)9-4)40-36-33-30-27-24-21-18-15-12-8-3/h49-50H,6-48H2,1-5H3
InChIKeyHAPLLLGZEOIZMR-UHFFFAOYSA-N
MW910.42 g/mol
LogP15.34
Rot. Bonds49

About 1,3-di(tetradecanoyloxy)propan-2-yl 4-[3-[ethyl(methyl)amino]propoxycarbonyloxy]hexadecanoate

1,3-di(tetradecanoyloxy)propan-2-yl 4-[3-[ethyl(methyl)amino]propoxycarbonyloxy]hexadecanoate (PubChem CID 118168887) has the molecular formula C54H103NO9 and a molecular weight of 910.42 g/mol. Its IUPAC name is 1,3-di(tetradecanoyloxy)propan-2-yl 4-[3-[ethyl(methyl)amino]propoxycarbonyloxy]hexadecanoate.

Molecular Properties

Compound Name1,3-di(tetradecanoyloxy)propan-2-yl 4-[3-[ethyl(methyl)amino]propoxycarbonyloxy]hexadecanoate
PubChem CID118168887
Molecular FormulaC54H103NO9
Molecular Weight910.42 g/mol
Exact Mass909.76
IUPAC Name1,3-di(tetradecanoyloxy)propan-2-yl 4-[3-[ethyl(methyl)amino]propoxycarbonyloxy]hexadecanoate
SMILESCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCC(CCCCCCCCCCCC)OC(=O)OCCCN(C)CC
InChIInChI=1S/C54H103NO9/c1-6-10-13-16-19-22-25-28-31-34-37-41-51(56)61-47-50(48-62-52(57)42-38-35-32-29-26-23-20-17-14-11-7-2)63-53(58)44-43-49(64-54(59)60-46-39-45-55(5)9-4)40-36-33-30-27-24-21-18-15-12-8-3/h49-50H,6-48H2,1-5H3
InChIKeyHAPLLLGZEOIZMR-UHFFFAOYSA-N
XLogP15.34
TPSA117.67 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds49
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500910.42
LogP ≤ 515.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-[4-[3-(dimethylamino)propoxycarbonyloxy]hexadecanoyloxy]-3-octadec-9-enoyloxypropyl] octadec-9-enoate
CID 123890477
[1-decanoyloxy-3-(1-hydroxydecoxy)propan-2-yl] 4-[3-(diethylamino)propoxycarbonyloxy]hexadecanoate
CID 123207882
[2-[4-[3-(dimethylamino)propoxycarbonyloxy]hexadecanoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 118181914
[2-[4-[3-(diethylamino)propoxycarbonyloxy]dodecanoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 146663734
1,3-di(octanoyloxy)propan-2-yl 4-[3-(diethylamino)propoxycarbonyloxy]docosa-13,16-dienoate
CID 123740228
9-[3-(dimethylamino)propoxycarbonyloxy]nonadecyl hexanoate
CID 118168841
dodecan-6-yl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-methylamino]octanoate
CID 155720156
3-[3-(dimethylamino)propoxycarbonyloxy]pentadecyl 7-octanoyloxy-6-(octanoyloxymethyl)heptanoate
CID 118168804
[2-[4-[3-[ethynyliminomethyl(methyl)amino]propoxycarbonyloxy]hexadecanoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 166754867
heptacosan-9-yl 9-[3-(dimethylamino)propoxycarbonyloxy]decanoate
CID 118168927
heptadecan-9-yl 8-[methyl(8-nonoxynon-8-enyl)amino]octanoate
CID 142431594
4-[3-(diethylamino)propoxycarbonyloxy]-11-octanoyloxyundecanoic acid
CID 118168754

Frequently Asked Questions

What is the IUPAC name of 1,3-di(tetradecanoyloxy)propan-2-yl 4-[3-[ethyl(methyl)amino]propoxycarbonyloxy]hexadecanoate?
The IUPAC name of 1,3-di(tetradecanoyloxy)propan-2-yl 4-[3-[ethyl(methyl)amino]propoxycarbonyloxy]hexadecanoate (CID 118168887) is 1,3-di(tetradecanoyloxy)propan-2-yl 4-[3-[ethyl(methyl)amino]propoxycarbonyloxy]hexadecanoate.
What is the SMILES notation for 1,3-di(tetradecanoyloxy)propan-2-yl 4-[3-[ethyl(methyl)amino]propoxycarbonyloxy]hexadecanoate?
The canonical SMILES for 1,3-di(tetradecanoyloxy)propan-2-yl 4-[3-[ethyl(methyl)amino]propoxycarbonyloxy]hexadecanoate is CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCC(CCCCCCCCCCCC)OC(=O)OCCCN(C)CC.
What is the InChIKey of 1,3-di(tetradecanoyloxy)propan-2-yl 4-[3-[ethyl(methyl)amino]propoxycarbonyloxy]hexadecanoate?
The InChIKey is HAPLLLGZEOIZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H103NO9/c1-6-10-13-16-19-22-25-28-31-34-37-41-51(56)61-47-50(48-62-52(57)42-38-35-32-29-26-23-20-17-14-11-7-2)63-53(58)44-43-49(64-54(59)60-46-39-45-55(5)9-4)40-36-33-30-27-24-21-18-15-12-8-3/h49-50H,6-48H2,1-5H3.
What are the key properties of 1,3-di(tetradecanoyloxy)propan-2-yl 4-[3-[ethyl(methyl)amino]propoxycarbonyloxy]hexadecanoate?
1,3-di(tetradecanoyloxy)propan-2-yl 4-[3-[ethyl(methyl)amino]propoxycarbonyloxy]hexadecanoate has a molecular weight of 910.42 g/mol, XLogP of 15.34, 49 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-di(tetradecanoyloxy)propan-2-yl 4-[3-[ethyl(methyl)amino]propoxycarbonyloxy]hexadecanoate is sourced from PubChem (CID 118168887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).