[3-[3-(diethylamino)propoxycarbonyloxy]-5-dodecanoyloxypentyl] 2-octyldecanoate

C43H83NO7 — CID 176809066

IUPAC[3-[3-(diethylamino)propoxycarbonyloxy]-5-dodecanoyloxypentyl] 2-octyldecanoate
SMILESCCCCCCCCCCCC(=O)OCCC(CCOC(=O)C(CCCCCCCC)CCCCCCCC)OC(=O)OCCCN(CC)CC
InChIInChI=1S/C43H83NO7/c1-6-11-14-17-20-21-22-25-28-32-41(45)48-37-33-40(51-43(47)50-36-29-35-44(9-4)10-5)34-38-49-42(46)39(30-26-23-18-15-12-7-2)31-27-24-19-16-13-8-3/h39-40H,6-38H2,1-5H3
InChIKeyCENDQICXUXDXQP-UHFFFAOYSA-N
MW726.14 g/mol
LogP12.15
Rot. Bonds38

About [3-[3-(diethylamino)propoxycarbonyloxy]-5-dodecanoyloxypentyl] 2-octyldecanoate

[3-[3-(diethylamino)propoxycarbonyloxy]-5-dodecanoyloxypentyl] 2-octyldecanoate (PubChem CID 176809066) has the molecular formula C43H83NO7 and a molecular weight of 726.14 g/mol. Its IUPAC name is [3-[3-(diethylamino)propoxycarbonyloxy]-5-dodecanoyloxypentyl] 2-octyldecanoate.

Molecular Properties

Compound Name[3-[3-(diethylamino)propoxycarbonyloxy]-5-dodecanoyloxypentyl] 2-octyldecanoate
PubChem CID176809066
Molecular FormulaC43H83NO7
Molecular Weight726.14 g/mol
Exact Mass725.62
IUPAC Name[3-[3-(diethylamino)propoxycarbonyloxy]-5-dodecanoyloxypentyl] 2-octyldecanoate
SMILESCCCCCCCCCCCC(=O)OCCC(CCOC(=O)C(CCCCCCCC)CCCCCCCC)OC(=O)OCCCN(CC)CC
InChIInChI=1S/C43H83NO7/c1-6-11-14-17-20-21-22-25-28-32-41(45)48-37-33-40(51-43(47)50-36-29-35-44(9-4)10-5)34-38-49-42(46)39(30-26-23-18-15-12-7-2)31-27-24-19-16-13-8-3/h39-40H,6-38H2,1-5H3
InChIKeyCENDQICXUXDXQP-UHFFFAOYSA-N
XLogP12.15
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds38
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.14
LogP ≤ 512.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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
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
4-[3-(diethylamino)propoxycarbonyloxy]-11-octanoyloxyundecanoic acid
CID 118168754
10-[5-[4-[3-(diethylamino)propoxycarbonyloxy]hexadecoxy]-5-oxopentyl]nonadecanedioic acid
CID 175865053
3-[3-(diethylamino)propoxycarbonyloxy]pentadecyl 4-heptoxy-4-octoxybutanoate
CID 167133535
diheptyl 5-[2-[2-(diethylamino)ethyl-[2-(1,9-diheptoxy-1,9-dioxononan-5-yl)oxycarbonyloxyethyl]amino]ethoxycarbonyloxy]nonanedioate
CID 166099225
3-(diethylamino)propyl octadecanoate
CID 139896219
9-[3-(dimethylamino)propoxycarbonyloxy]nonadecyl hexanoate
CID 118168841
8-[8-docosan-11-yloxycarbonyloxyoctyl(2-hydroxyethyl)amino]octyl nonanoate
CID 176758883
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]-5-dodecanoyloxypentyl] 2-octyldecanoate?
The IUPAC name of [3-[3-(diethylamino)propoxycarbonyloxy]-5-dodecanoyloxypentyl] 2-octyldecanoate (CID 176809066) is [3-[3-(diethylamino)propoxycarbonyloxy]-5-dodecanoyloxypentyl] 2-octyldecanoate.
What is the SMILES notation for [3-[3-(diethylamino)propoxycarbonyloxy]-5-dodecanoyloxypentyl] 2-octyldecanoate?
The canonical SMILES for [3-[3-(diethylamino)propoxycarbonyloxy]-5-dodecanoyloxypentyl] 2-octyldecanoate is CCCCCCCCCCCC(=O)OCCC(CCOC(=O)C(CCCCCCCC)CCCCCCCC)OC(=O)OCCCN(CC)CC.
What is the InChIKey of [3-[3-(diethylamino)propoxycarbonyloxy]-5-dodecanoyloxypentyl] 2-octyldecanoate?
The InChIKey is CENDQICXUXDXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H83NO7/c1-6-11-14-17-20-21-22-25-28-32-41(45)48-37-33-40(51-43(47)50-36-29-35-44(9-4)10-5)34-38-49-42(46)39(30-26-23-18-15-12-7-2)31-27-24-19-16-13-8-3/h39-40H,6-38H2,1-5H3.
What are the key properties of [3-[3-(diethylamino)propoxycarbonyloxy]-5-dodecanoyloxypentyl] 2-octyldecanoate?
[3-[3-(diethylamino)propoxycarbonyloxy]-5-dodecanoyloxypentyl] 2-octyldecanoate has a molecular weight of 726.14 g/mol, XLogP of 12.15, 38 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(diethylamino)propoxycarbonyloxy]-5-dodecanoyloxypentyl] 2-octyldecanoate is sourced from PubChem (CID 176809066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).