3-[3-(dimethylamino)propoxycarbonyloxy]pentadecyl 7-(methoxymethyl)-8-octanoyloxyoctanoate

C39H75NO8 — CID 166955048

IUPAC3-[3-(dimethylamino)propoxycarbonyloxy]pentadecyl 7-(methoxymethyl)-8-octanoyloxyoctanoate
SMILESCCCCCCCCCCCCC(CCOC(=O)CCCCCC(COC)COC(=O)CCCCCCC)OC(=O)OCCCN(C)C
InChIInChI=1S/C39H75NO8/c1-6-8-10-12-13-14-15-16-18-21-26-36(48-39(43)46-31-24-30-40(3)4)29-32-45-37(41)27-23-19-20-25-35(33-44-5)34-47-38(42)28-22-17-11-9-7-2/h35-36H,6-34H2,1-5H3
InChIKeyIDOAFZYWQUCWID-UHFFFAOYSA-N
MW686.03 g/mol
LogP9.82
Rot. Bonds35

About 3-[3-(dimethylamino)propoxycarbonyloxy]pentadecyl 7-(methoxymethyl)-8-octanoyloxyoctanoate

3-[3-(dimethylamino)propoxycarbonyloxy]pentadecyl 7-(methoxymethyl)-8-octanoyloxyoctanoate (PubChem CID 166955048) has the molecular formula C39H75NO8 and a molecular weight of 686.03 g/mol. Its IUPAC name is 3-[3-(dimethylamino)propoxycarbonyloxy]pentadecyl 7-(methoxymethyl)-8-octanoyloxyoctanoate.

Molecular Properties

Compound Name3-[3-(dimethylamino)propoxycarbonyloxy]pentadecyl 7-(methoxymethyl)-8-octanoyloxyoctanoate
PubChem CID166955048
Molecular FormulaC39H75NO8
Molecular Weight686.03 g/mol
Exact Mass685.55
IUPAC Name3-[3-(dimethylamino)propoxycarbonyloxy]pentadecyl 7-(methoxymethyl)-8-octanoyloxyoctanoate
SMILESCCCCCCCCCCCCC(CCOC(=O)CCCCCC(COC)COC(=O)CCCCCCC)OC(=O)OCCCN(C)C
InChIInChI=1S/C39H75NO8/c1-6-8-10-12-13-14-15-16-18-21-26-36(48-39(43)46-31-24-30-40(3)4)29-32-45-37(41)27-23-19-20-25-35(33-44-5)34-47-38(42)28-22-17-11-9-7-2/h35-36H,6-34H2,1-5H3
InChIKeyIDOAFZYWQUCWID-UHFFFAOYSA-N
XLogP9.82
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds35
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.03
LogP ≤ 59.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-[3-(dimethylamino)propoxycarbonyloxy]pentadecyl 7-octanoyloxy-6-(octanoyloxymethyl)heptanoate
CID 118168804
4-[3-[3-(dimethylamino)propoxycarbonyloxy]-17-octanoyloxy-16-(octanoyloxymethyl)heptadecoxy]-4-oxobutanoic acid
CID 122651868
[3-[3-(dimethylamino)propoxycarbonyloxy]-13-octanoyloxytridecyl] 3-octylundecanoate
CID 118168848
[3-[4-(dimethylamino)butoxycarbonyloxy]-13-octanoyloxytridecyl] 9-pentyltetradecanoate
CID 167133559
[3-[3-(dimethylamino)propoxycarbonyloxy]-13-hydroxytridecyl] 9-pentyltetradecanoate
CID 118168932
9-[3-(dimethylamino)propoxycarbonyloxy]nonadecyl hexanoate
CID 118168841
[3-[3-(dimethylamino)propoxycarbonyloxy]-5-octyltridecyl] nonanoate
CID 154597125
3-[3-(dimethylamino)propoxycarbonyloxy]pentadecyl (9E,12E)-octadeca-9,12-dienoate
CID 118168819
2-nonyldodecyl 8-[4-(dimethylamino)butanoyloxy]pentadecanoate
CID 171659230
3-octylundecyl 7-[4-(dimethylamino)butanoyloxy]tetradecanoate
CID 166117799
4-octyldodecyl 6-[4-(dimethylamino)butanoyloxy]tridecanoate
CID 166117792
9-O-[2-[4-(dimethylamino)butanoyloxy]-3-[6-(2-hexyldecoxy)-6-oxohexanoyl]oxypropyl] 1-O-nonyl nonanedioate
CID 170167084

Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)propoxycarbonyloxy]pentadecyl 7-(methoxymethyl)-8-octanoyloxyoctanoate?
The IUPAC name of 3-[3-(dimethylamino)propoxycarbonyloxy]pentadecyl 7-(methoxymethyl)-8-octanoyloxyoctanoate (CID 166955048) is 3-[3-(dimethylamino)propoxycarbonyloxy]pentadecyl 7-(methoxymethyl)-8-octanoyloxyoctanoate.
What is the SMILES notation for 3-[3-(dimethylamino)propoxycarbonyloxy]pentadecyl 7-(methoxymethyl)-8-octanoyloxyoctanoate?
The canonical SMILES for 3-[3-(dimethylamino)propoxycarbonyloxy]pentadecyl 7-(methoxymethyl)-8-octanoyloxyoctanoate is CCCCCCCCCCCCC(CCOC(=O)CCCCCC(COC)COC(=O)CCCCCCC)OC(=O)OCCCN(C)C.
What is the InChIKey of 3-[3-(dimethylamino)propoxycarbonyloxy]pentadecyl 7-(methoxymethyl)-8-octanoyloxyoctanoate?
The InChIKey is IDOAFZYWQUCWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H75NO8/c1-6-8-10-12-13-14-15-16-18-21-26-36(48-39(43)46-31-24-30-40(3)4)29-32-45-37(41)27-23-19-20-25-35(33-44-5)34-47-38(42)28-22-17-11-9-7-2/h35-36H,6-34H2,1-5H3.
What are the key properties of 3-[3-(dimethylamino)propoxycarbonyloxy]pentadecyl 7-(methoxymethyl)-8-octanoyloxyoctanoate?
3-[3-(dimethylamino)propoxycarbonyloxy]pentadecyl 7-(methoxymethyl)-8-octanoyloxyoctanoate has a molecular weight of 686.03 g/mol, XLogP of 9.82, 35 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)propoxycarbonyloxy]pentadecyl 7-(methoxymethyl)-8-octanoyloxyoctanoate is sourced from PubChem (CID 166955048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).