7-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(7-nonoxy-7-oxoheptanoyl)oxy-2-[(7-nonoxy-7-oxoheptanoyl)oxymethyl]propyl] 1-O-nonyl heptanedioate

C61H111NO15 — CID 168955678

IUPAC7-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(7-nonoxy-7-oxoheptanoyl)oxy-2-[(7-nonoxy-7-oxoheptanoyl)oxymethyl]propyl] 1-O-nonyl heptanedioate
SMILESCCCCCCCCCOC(=O)CCCCCC(=O)OCC(COC(=O)CCCCCC(=O)OCCCCCCCCC)(COC(=O)CCCCCC(=O)OCCCCCCCCC)COC(=O)OCCCN(CC)CC
InChIInChI=1S/C61H111NO15/c1-6-11-14-17-20-23-35-46-70-54(63)39-29-26-32-42-57(66)74-50-61(53-77-60(69)73-49-38-45-62(9-4)10-5,51-75-58(67)43-33-27-30-40-55(64)71-47-36-24-21-18-15-12-7-2)52-76-59(68)44-34-28-31-41-56(65)72-48-37-25-22-19-16-13-8-3/h6-53H2,1-5H3
InChIKeyKWSVLGRKEVXLRW-UHFFFAOYSA-N
MW1098.55 g/mol
LogP14.22
Rot. Bonds56

About 7-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(7-nonoxy-7-oxoheptanoyl)oxy-2-[(7-nonoxy-7-oxoheptanoyl)oxymethyl]propyl] 1-O-nonyl heptanedioate

7-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(7-nonoxy-7-oxoheptanoyl)oxy-2-[(7-nonoxy-7-oxoheptanoyl)oxymethyl]propyl] 1-O-nonyl heptanedioate (PubChem CID 168955678) has the molecular formula C61H111NO15 and a molecular weight of 1098.55 g/mol. Its IUPAC name is 7-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(7-nonoxy-7-oxoheptanoyl)oxy-2-[(7-nonoxy-7-oxoheptanoyl)oxymethyl]propyl] 1-O-nonyl heptanedioate.

Molecular Properties

Compound Name7-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(7-nonoxy-7-oxoheptanoyl)oxy-2-[(7-nonoxy-7-oxoheptanoyl)oxymethyl]propyl] 1-O-nonyl heptanedioate
PubChem CID168955678
Molecular FormulaC61H111NO15
Molecular Weight1098.55 g/mol
Exact Mass1097.80
IUPAC Name7-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(7-nonoxy-7-oxoheptanoyl)oxy-2-[(7-nonoxy-7-oxoheptanoyl)oxymethyl]propyl] 1-O-nonyl heptanedioate
SMILESCCCCCCCCCOC(=O)CCCCCC(=O)OCC(COC(=O)CCCCCC(=O)OCCCCCCCCC)(COC(=O)CCCCCC(=O)OCCCCCCCCC)COC(=O)OCCCN(CC)CC
InChIInChI=1S/C61H111NO15/c1-6-11-14-17-20-23-35-46-70-54(63)39-29-26-32-42-57(66)74-50-61(53-77-60(69)73-49-38-45-62(9-4)10-5,51-75-58(67)43-33-27-30-40-55(64)71-47-36-24-21-18-15-12-7-2)52-76-59(68)44-34-28-31-41-56(65)72-48-37-25-22-19-16-13-8-3/h6-53H2,1-5H3
InChIKeyKWSVLGRKEVXLRW-UHFFFAOYSA-N
XLogP14.22
TPSA196.57 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds56
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001098.55
LogP ≤ 514.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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

8-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[8-[(Z)-oct-5-enoxy]-8-oxooctanoyl]oxy-2-[[8-[(Z)-oct-5-enoxy]-8-oxooctanoyl]oxymethyl]propyl] 1-O-[(Z)-oct-5-enyl] octanedioate
CID 168955669
3-(diethylamino)propyl octadecanoate
CID 139896219
6-O-[2-[4-(diethylamino)butanoyloxymethyl]-2-[(6-heptoxy-6-oxohexanoyl)oxymethyl]-3-(3-pentyldecanoyloxy)propyl] 1-O-heptyl hexanedioate
CID 176788618
5-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-2-[(5-octoxy-5-oxopentanoyl)oxymethyl]-3-[2-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)acetyl]oxypropyl] 1-O-octyl pentanedioate
CID 168955577
[3-henicosanoyloxy-2,2-bis(henicosanoyloxymethyl)propyl] henicosanoate
CID 87609533
[3-icosanoyloxy-2,2-bis(icosanoyloxymethyl)propyl] icosanoate
CID 22892372
[3-hexadecanoyloxy-2,2-bis(hexadecanoyloxymethyl)propyl] hexadecanoate;[3-octadecanoyloxy-2,2-bis(octadecanoyloxymethyl)propyl] octadecanoate
CID 44630444
[3-hexadecanoyloxy-2,2-bis(hexadecanoyloxymethyl)propyl] hexadecanoate
CID 12897003
2-[3-(diethylamino)propyl-(2-dodecanoyloxyethyl)amino]ethyl dodecanoate
CID 87792051
10-O-(2,2-dimethylpropyl) 1-O-heptyl decanedioate
CID 91728782
[2-(butanoyloxymethyl)-3-[3-(diethylamino)propoxycarbonyloxy]propyl] hexanoate
CID 177257164
4-[3-(diethylamino)propoxycarbonyloxy]-11-octanoyloxyundecanoic acid
CID 118168754

Frequently Asked Questions

What is the IUPAC name of 7-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(7-nonoxy-7-oxoheptanoyl)oxy-2-[(7-nonoxy-7-oxoheptanoyl)oxymethyl]propyl] 1-O-nonyl heptanedioate?
The IUPAC name of 7-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(7-nonoxy-7-oxoheptanoyl)oxy-2-[(7-nonoxy-7-oxoheptanoyl)oxymethyl]propyl] 1-O-nonyl heptanedioate (CID 168955678) is 7-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(7-nonoxy-7-oxoheptanoyl)oxy-2-[(7-nonoxy-7-oxoheptanoyl)oxymethyl]propyl] 1-O-nonyl heptanedioate.
What is the SMILES notation for 7-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(7-nonoxy-7-oxoheptanoyl)oxy-2-[(7-nonoxy-7-oxoheptanoyl)oxymethyl]propyl] 1-O-nonyl heptanedioate?
The canonical SMILES for 7-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(7-nonoxy-7-oxoheptanoyl)oxy-2-[(7-nonoxy-7-oxoheptanoyl)oxymethyl]propyl] 1-O-nonyl heptanedioate is CCCCCCCCCOC(=O)CCCCCC(=O)OCC(COC(=O)CCCCCC(=O)OCCCCCCCCC)(COC(=O)CCCCCC(=O)OCCCCCCCCC)COC(=O)OCCCN(CC)CC.
What is the InChIKey of 7-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(7-nonoxy-7-oxoheptanoyl)oxy-2-[(7-nonoxy-7-oxoheptanoyl)oxymethyl]propyl] 1-O-nonyl heptanedioate?
The InChIKey is KWSVLGRKEVXLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H111NO15/c1-6-11-14-17-20-23-35-46-70-54(63)39-29-26-32-42-57(66)74-50-61(53-77-60(69)73-49-38-45-62(9-4)10-5,51-75-58(67)43-33-27-30-40-55(64)71-47-36-24-21-18-15-12-7-2)52-76-59(68)44-34-28-31-41-56(65)72-48-37-25-22-19-16-13-8-3/h6-53H2,1-5H3.
What are the key properties of 7-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(7-nonoxy-7-oxoheptanoyl)oxy-2-[(7-nonoxy-7-oxoheptanoyl)oxymethyl]propyl] 1-O-nonyl heptanedioate?
7-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(7-nonoxy-7-oxoheptanoyl)oxy-2-[(7-nonoxy-7-oxoheptanoyl)oxymethyl]propyl] 1-O-nonyl heptanedioate has a molecular weight of 1098.55 g/mol, XLogP of 14.22, 56 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(7-nonoxy-7-oxoheptanoyl)oxy-2-[(7-nonoxy-7-oxoheptanoyl)oxymethyl]propyl] 1-O-nonyl heptanedioate is sourced from PubChem (CID 168955678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).