heptacosan-9-yl 9-[3-(dimethylamino)propoxycarbonyloxy]decanoate

C43H85NO5 — CID 118168927

IUPACheptacosan-9-yl 9-[3-(dimethylamino)propoxycarbonyloxy]decanoate
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCC(C)OC(=O)OCCCN(C)C
InChIInChI=1S/C43H85NO5/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-27-31-36-41(35-30-26-13-11-9-7-2)49-42(45)37-32-28-24-25-29-34-40(3)48-43(46)47-39-33-38-44(4)5/h40-41H,6-39H2,1-5H3
InChIKeyMIURYNFSEFDNBI-UHFFFAOYSA-N
MW696.16 g/mol
LogP13.52
Rot. Bonds38

About heptacosan-9-yl 9-[3-(dimethylamino)propoxycarbonyloxy]decanoate

heptacosan-9-yl 9-[3-(dimethylamino)propoxycarbonyloxy]decanoate (PubChem CID 118168927) has the molecular formula C43H85NO5 and a molecular weight of 696.16 g/mol. Its IUPAC name is heptacosan-9-yl 9-[3-(dimethylamino)propoxycarbonyloxy]decanoate.

Molecular Properties

Compound Nameheptacosan-9-yl 9-[3-(dimethylamino)propoxycarbonyloxy]decanoate
PubChem CID118168927
Molecular FormulaC43H85NO5
Molecular Weight696.16 g/mol
Exact Mass695.64
IUPAC Nameheptacosan-9-yl 9-[3-(dimethylamino)propoxycarbonyloxy]decanoate
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCC(C)OC(=O)OCCCN(C)C
InChIInChI=1S/C43H85NO5/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-27-31-36-41(35-30-26-13-11-9-7-2)49-42(45)37-32-28-24-25-29-34-40(3)48-43(46)47-39-33-38-44(4)5/h40-41H,6-39H2,1-5H3
InChIKeyMIURYNFSEFDNBI-UHFFFAOYSA-N
XLogP13.52
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds38
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.16
LogP ≤ 513.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

9-[3-(dimethylamino)propoxycarbonyloxy]nonadecyl hexanoate
CID 118168841
heptadecan-9-yl 8-[6-dodecan-2-yloxycarbonyloxyhexyl(ethyl)amino]octanoate
CID 170382134
heptatriacontan-19-yl 4-(dimethylamino)butanoate
CID 56652029
heptadecan-9-yl 9-[3-(dimethylamino)propanoyloxy]hexadecanoate
CID 176786483
hentriacontan-16-yl 4-(dimethylamino)butanoate
CID 144641377
4-octyldodecyl 6-[4-(dimethylamino)butanoyloxy]tridecanoate
CID 166117792
(4S)-4-[3-(dimethylamino)propoxycarbonyloxy]hexadecanoic acid
CID 125473253
[2-[4-[3-(dimethylamino)propoxycarbonyloxy]hexadecanoyloxy]-3-octadec-9-enoyloxypropyl] octadec-9-enoate
CID 123890477
3-(dimethylamino)propyl [(4R)-1-hydroxyhexadecan-4-yl] carbonate
CID 125470560
[3-[3-(dimethylamino)propoxycarbonyloxy]-13-octanoyloxytridecyl] 3-octylundecanoate
CID 118168848
3-[3-(dimethylamino)propoxycarbonyloxy]pentadecyl 7-octanoyloxy-6-(octanoyloxymethyl)heptanoate
CID 118168804
[10-[4-(dimethylamino)butanoyloxy]-19-(2-hexyldecanoyloxy)nonadecyl] 2-hexyldecanoate
CID 130176902

Frequently Asked Questions

What is the IUPAC name of heptacosan-9-yl 9-[3-(dimethylamino)propoxycarbonyloxy]decanoate?
The IUPAC name of heptacosan-9-yl 9-[3-(dimethylamino)propoxycarbonyloxy]decanoate (CID 118168927) is heptacosan-9-yl 9-[3-(dimethylamino)propoxycarbonyloxy]decanoate.
What is the SMILES notation for heptacosan-9-yl 9-[3-(dimethylamino)propoxycarbonyloxy]decanoate?
The canonical SMILES for heptacosan-9-yl 9-[3-(dimethylamino)propoxycarbonyloxy]decanoate is CCCCCCCCCCCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCC(C)OC(=O)OCCCN(C)C.
What is the InChIKey of heptacosan-9-yl 9-[3-(dimethylamino)propoxycarbonyloxy]decanoate?
The InChIKey is MIURYNFSEFDNBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H85NO5/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-27-31-36-41(35-30-26-13-11-9-7-2)49-42(45)37-32-28-24-25-29-34-40(3)48-43(46)47-39-33-38-44(4)5/h40-41H,6-39H2,1-5H3.
What are the key properties of heptacosan-9-yl 9-[3-(dimethylamino)propoxycarbonyloxy]decanoate?
heptacosan-9-yl 9-[3-(dimethylamino)propoxycarbonyloxy]decanoate has a molecular weight of 696.16 g/mol, XLogP of 13.52, 38 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for heptacosan-9-yl 9-[3-(dimethylamino)propoxycarbonyloxy]decanoate is sourced from PubChem (CID 118168927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).