[1-decanoyloxy-3-(1-hydroxydecoxy)propan-2-yl] 4-[3-(diethylamino)propoxycarbonyloxy]hexadecanoate

C47H91NO9 — CID 123207882

IUPAC[1-decanoyloxy-3-(1-hydroxydecoxy)propan-2-yl] 4-[3-(diethylamino)propoxycarbonyloxy]hexadecanoate
SMILESCCCCCCCCCCCCC(CCC(=O)OC(COC(=O)CCCCCCCCC)COC(O)CCCCCCCCC)OC(=O)OCCCN(CC)CC
InChIInChI=1S/C47H91NO9/c1-6-11-14-17-20-21-22-25-26-29-33-42(57-47(52)53-39-32-38-48(9-4)10-5)36-37-46(51)56-43(40-54-44(49)34-30-27-23-18-15-12-7-2)41-55-45(50)35-31-28-24-19-16-13-8-3/h42-44,49H,6-41H2,1-5H3
InChIKeyLTLKCIXUHZOFHI-UHFFFAOYSA-N
MW814.24 g/mol
LogP12.40
Rot. Bonds43

About [1-decanoyloxy-3-(1-hydroxydecoxy)propan-2-yl] 4-[3-(diethylamino)propoxycarbonyloxy]hexadecanoate

[1-decanoyloxy-3-(1-hydroxydecoxy)propan-2-yl] 4-[3-(diethylamino)propoxycarbonyloxy]hexadecanoate (PubChem CID 123207882) has the molecular formula C47H91NO9 and a molecular weight of 814.24 g/mol. Its IUPAC name is [1-decanoyloxy-3-(1-hydroxydecoxy)propan-2-yl] 4-[3-(diethylamino)propoxycarbonyloxy]hexadecanoate.

Molecular Properties

Compound Name[1-decanoyloxy-3-(1-hydroxydecoxy)propan-2-yl] 4-[3-(diethylamino)propoxycarbonyloxy]hexadecanoate
PubChem CID123207882
Molecular FormulaC47H91NO9
Molecular Weight814.24 g/mol
Exact Mass813.67
IUPAC Name[1-decanoyloxy-3-(1-hydroxydecoxy)propan-2-yl] 4-[3-(diethylamino)propoxycarbonyloxy]hexadecanoate
SMILESCCCCCCCCCCCCC(CCC(=O)OC(COC(=O)CCCCCCCCC)COC(O)CCCCCCCCC)OC(=O)OCCCN(CC)CC
InChIInChI=1S/C47H91NO9/c1-6-11-14-17-20-21-22-25-26-29-33-42(57-47(52)53-39-32-38-48(9-4)10-5)36-37-46(51)56-43(40-54-44(49)34-30-27-23-18-15-12-7-2)41-55-45(50)35-31-28-24-19-16-13-8-3/h42-44,49H,6-41H2,1-5H3
InChIKeyLTLKCIXUHZOFHI-UHFFFAOYSA-N
XLogP12.40
TPSA120.83 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds43
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.24
LogP ≤ 512.40
H-Bond Donors ≤ 51
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[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
1,3-di(tetradecanoyloxy)propan-2-yl 4-[3-[ethyl(methyl)amino]propoxycarbonyloxy]hexadecanoate
CID 118168887
4-[3-(diethylamino)propoxycarbonyloxy]-11-octanoyloxyundecanoic acid
CID 118168754
[2-[4-[3-(dimethylamino)propoxycarbonyloxy]hexadecanoyloxy]-3-octadec-9-enoyloxypropyl] octadec-9-enoate
CID 123890477
3-[3-(diethylamino)propoxycarbonyloxy]pentadecyl 4-heptoxy-4-octoxybutanoate
CID 167133535
heptadecan-9-yl 8-[ethyl(5-nonoxycarbonyloxypentyl)amino]octanoate
CID 170382924
[2-[4-[3-(dimethylamino)propoxycarbonyloxy]hexadecanoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 118181914
3-[2-(diethylamino)ethyl-[3-(1-heptoxy-1-oxododecan-6-yl)oxycarbonyloxypropyl]amino]propyl 2-heptylnonanoate
CID 177370562
10-[5-[4-[3-(diethylamino)propoxycarbonyloxy]hexadecoxy]-5-oxopentyl]nonadecanedioic acid
CID 175865053
[3-[3-(diethylamino)propoxycarbonyloxy]-5-dodecanoyloxypentyl] 2-octyldecanoate
CID 176809066
2-hexyldecyl 10-[2-[2-(diethylamino)ethyl-[2-[16-(2-hexyldecoxy)-16-oxohexadecan-7-yl]oxycarbonyloxyethyl]amino]ethoxycarbonyloxy]hexadecanoate
CID 166099240

Frequently Asked Questions

What is the IUPAC name of [1-decanoyloxy-3-(1-hydroxydecoxy)propan-2-yl] 4-[3-(diethylamino)propoxycarbonyloxy]hexadecanoate?
The IUPAC name of [1-decanoyloxy-3-(1-hydroxydecoxy)propan-2-yl] 4-[3-(diethylamino)propoxycarbonyloxy]hexadecanoate (CID 123207882) is [1-decanoyloxy-3-(1-hydroxydecoxy)propan-2-yl] 4-[3-(diethylamino)propoxycarbonyloxy]hexadecanoate.
What is the SMILES notation for [1-decanoyloxy-3-(1-hydroxydecoxy)propan-2-yl] 4-[3-(diethylamino)propoxycarbonyloxy]hexadecanoate?
The canonical SMILES for [1-decanoyloxy-3-(1-hydroxydecoxy)propan-2-yl] 4-[3-(diethylamino)propoxycarbonyloxy]hexadecanoate is CCCCCCCCCCCCC(CCC(=O)OC(COC(=O)CCCCCCCCC)COC(O)CCCCCCCCC)OC(=O)OCCCN(CC)CC.
What is the InChIKey of [1-decanoyloxy-3-(1-hydroxydecoxy)propan-2-yl] 4-[3-(diethylamino)propoxycarbonyloxy]hexadecanoate?
The InChIKey is LTLKCIXUHZOFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H91NO9/c1-6-11-14-17-20-21-22-25-26-29-33-42(57-47(52)53-39-32-38-48(9-4)10-5)36-37-46(51)56-43(40-54-44(49)34-30-27-23-18-15-12-7-2)41-55-45(50)35-31-28-24-19-16-13-8-3/h42-44,49H,6-41H2,1-5H3.
What are the key properties of [1-decanoyloxy-3-(1-hydroxydecoxy)propan-2-yl] 4-[3-(diethylamino)propoxycarbonyloxy]hexadecanoate?
[1-decanoyloxy-3-(1-hydroxydecoxy)propan-2-yl] 4-[3-(diethylamino)propoxycarbonyloxy]hexadecanoate has a molecular weight of 814.24 g/mol, XLogP of 12.40, 43 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-decanoyloxy-3-(1-hydroxydecoxy)propan-2-yl] 4-[3-(diethylamino)propoxycarbonyloxy]hexadecanoate is sourced from PubChem (CID 123207882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).