3-[3-(diethylamino)propoxycarbonyloxy]pentadecyl 4-heptoxy-4-octoxybutanoate

C42H83NO7 — CID 167133535

IUPAC3-[3-(diethylamino)propoxycarbonyloxy]pentadecyl 4-heptoxy-4-octoxybutanoate
SMILESCCCCCCCCCCCCC(CCOC(=O)CCC(OCCCCCCC)OCCCCCCCC)OC(=O)OCCCN(CC)CC
InChIInChI=1S/C42H83NO7/c1-6-11-14-17-19-20-21-22-23-26-30-39(50-42(45)49-37-29-34-43(9-4)10-5)33-38-46-40(44)31-32-41(47-35-27-24-16-13-8-3)48-36-28-25-18-15-12-7-2/h39,41H,6-38H2,1-5H3
InChIKeyOYSNPCXFUGJYGP-UHFFFAOYSA-N
MW714.13 g/mol
LogP11.95
Rot. Bonds39

About 3-[3-(diethylamino)propoxycarbonyloxy]pentadecyl 4-heptoxy-4-octoxybutanoate

3-[3-(diethylamino)propoxycarbonyloxy]pentadecyl 4-heptoxy-4-octoxybutanoate (PubChem CID 167133535) has the molecular formula C42H83NO7 and a molecular weight of 714.13 g/mol. Its IUPAC name is 3-[3-(diethylamino)propoxycarbonyloxy]pentadecyl 4-heptoxy-4-octoxybutanoate.

Molecular Properties

Compound Name3-[3-(diethylamino)propoxycarbonyloxy]pentadecyl 4-heptoxy-4-octoxybutanoate
PubChem CID167133535
Molecular FormulaC42H83NO7
Molecular Weight714.13 g/mol
Exact Mass713.62
IUPAC Name3-[3-(diethylamino)propoxycarbonyloxy]pentadecyl 4-heptoxy-4-octoxybutanoate
SMILESCCCCCCCCCCCCC(CCOC(=O)CCC(OCCCCCCC)OCCCCCCCC)OC(=O)OCCCN(CC)CC
InChIInChI=1S/C42H83NO7/c1-6-11-14-17-19-20-21-22-23-26-30-39(50-42(45)49-37-29-34-43(9-4)10-5)33-38-46-40(44)31-32-41(47-35-27-24-16-13-8-3)48-36-28-25-18-15-12-7-2/h39,41H,6-38H2,1-5H3
InChIKeyOYSNPCXFUGJYGP-UHFFFAOYSA-N
XLogP11.95
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds39
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.13
LogP ≤ 511.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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

[3-[3-(diethylamino)propoxycarbonyloxy]-5-dodecanoyloxypentyl] 2-octyldecanoate
CID 176809066
4-[3-(diethylamino)propoxycarbonyloxy]-11-octanoyloxyundecanoic acid
CID 118168754
10-[7-[3-[3-(diethylamino)propoxycarbonyloxy]pentadecoxy]-7-oxoheptyl]nonadecanedioic acid
CID 175865021
10-[6-[3-[3-(diethylamino)propoxycarbonyloxy]pentadecoxy]-6-oxohexyl]nonadecanedioic acid;10-[5-[3-[3-(diethylamino)propoxycarbonyloxy]pentadecoxy]-5-oxopentyl]nonadecanedioic acid
CID 175960908
3-[2-(diethylamino)ethyl-[3-(1-heptoxy-1-oxododecan-6-yl)oxycarbonyloxypropyl]amino]propyl 2-heptylnonanoate
CID 177370562
3-[3-(diethylamino)propoxycarbonyloxy]pentadecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 118168762
diheptyl 5-[2-[2-(diethylamino)ethyl-[2-(1,9-diheptoxy-1,9-dioxononan-5-yl)oxycarbonyloxyethyl]amino]ethoxycarbonyloxy]nonanedioate
CID 166099225
undecyl 3-[3-(diethylamino)propoxycarbonyl-(3-heptadecan-9-yloxy-3-oxopropyl)amino]propanoate
CID 176809018
10-[5-[4-[3-(diethylamino)propoxycarbonyloxy]hexadecoxy]-5-oxopentyl]nonadecanedioic acid
CID 175865053
[1-decanoyloxy-3-(1-hydroxydecoxy)propan-2-yl] 4-[3-(diethylamino)propoxycarbonyloxy]hexadecanoate
CID 123207882
9-[3-(dimethylamino)propoxycarbonyloxy]nonadecyl hexanoate
CID 118168841
nonyl 8-[6-heptadecan-9-yloxycarbonyloxyhexyl(3-hydroxypropyl)amino]octanoate
CID 174363755

Frequently Asked Questions

What is the IUPAC name of 3-[3-(diethylamino)propoxycarbonyloxy]pentadecyl 4-heptoxy-4-octoxybutanoate?
The IUPAC name of 3-[3-(diethylamino)propoxycarbonyloxy]pentadecyl 4-heptoxy-4-octoxybutanoate (CID 167133535) is 3-[3-(diethylamino)propoxycarbonyloxy]pentadecyl 4-heptoxy-4-octoxybutanoate.
What is the SMILES notation for 3-[3-(diethylamino)propoxycarbonyloxy]pentadecyl 4-heptoxy-4-octoxybutanoate?
The canonical SMILES for 3-[3-(diethylamino)propoxycarbonyloxy]pentadecyl 4-heptoxy-4-octoxybutanoate is CCCCCCCCCCCCC(CCOC(=O)CCC(OCCCCCCC)OCCCCCCCC)OC(=O)OCCCN(CC)CC.
What is the InChIKey of 3-[3-(diethylamino)propoxycarbonyloxy]pentadecyl 4-heptoxy-4-octoxybutanoate?
The InChIKey is OYSNPCXFUGJYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H83NO7/c1-6-11-14-17-19-20-21-22-23-26-30-39(50-42(45)49-37-29-34-43(9-4)10-5)33-38-46-40(44)31-32-41(47-35-27-24-16-13-8-3)48-36-28-25-18-15-12-7-2/h39,41H,6-38H2,1-5H3.
What are the key properties of 3-[3-(diethylamino)propoxycarbonyloxy]pentadecyl 4-heptoxy-4-octoxybutanoate?
3-[3-(diethylamino)propoxycarbonyloxy]pentadecyl 4-heptoxy-4-octoxybutanoate has a molecular weight of 714.13 g/mol, XLogP of 11.95, 39 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(diethylamino)propoxycarbonyloxy]pentadecyl 4-heptoxy-4-octoxybutanoate is sourced from PubChem (CID 167133535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).