1-O-[2-[(7-decoxy-7-oxoheptanoyl)oxymethyl]-3-[2-[2-(dimethylamino)ethyl-methylamino]ethoxycarbonyloxy]propyl] 8-O-heptadecan-9-yl octanedioate

C54H102N2O11 — CID 162764459

IUPAC1-O-[2-[(7-decoxy-7-oxoheptanoyl)oxymethyl]-3-[2-[2-(dimethylamino)ethyl-methylamino]ethoxycarbonyloxy]propyl] 8-O-heptadecan-9-yl octanedioate
SMILESCCCCCCCCCCOC(=O)CCCCCC(=O)OCC(COC(=O)CCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)COC(=O)OCCN(C)CCN(C)C
InChIInChI=1S/C54H102N2O11/c1-7-10-13-16-19-20-25-33-43-62-50(57)36-31-26-32-38-52(59)65-46-48(47-66-54(61)63-44-42-56(6)41-40-55(4)5)45-64-51(58)37-29-23-24-30-39-53(60)67-49(34-27-21-17-14-11-8-2)35-28-22-18-15-12-9-3/h48-49H,7-47H2,1-6H3
InChIKeyXHWLNGGETLBYRR-UHFFFAOYSA-N
MW955.41 g/mol
LogP12.72
Rot. Bonds49

About 1-O-[2-[(7-decoxy-7-oxoheptanoyl)oxymethyl]-3-[2-[2-(dimethylamino)ethyl-methylamino]ethoxycarbonyloxy]propyl] 8-O-heptadecan-9-yl octanedioate

1-O-[2-[(7-decoxy-7-oxoheptanoyl)oxymethyl]-3-[2-[2-(dimethylamino)ethyl-methylamino]ethoxycarbonyloxy]propyl] 8-O-heptadecan-9-yl octanedioate (PubChem CID 162764459) has the molecular formula C54H102N2O11 and a molecular weight of 955.41 g/mol. Its IUPAC name is 1-O-[2-[(7-decoxy-7-oxoheptanoyl)oxymethyl]-3-[2-[2-(dimethylamino)ethyl-methylamino]ethoxycarbonyloxy]propyl] 8-O-heptadecan-9-yl octanedioate.

Molecular Properties

Compound Name1-O-[2-[(7-decoxy-7-oxoheptanoyl)oxymethyl]-3-[2-[2-(dimethylamino)ethyl-methylamino]ethoxycarbonyloxy]propyl] 8-O-heptadecan-9-yl octanedioate
PubChem CID162764459
Molecular FormulaC54H102N2O11
Molecular Weight955.41 g/mol
Exact Mass954.75
IUPAC Name1-O-[2-[(7-decoxy-7-oxoheptanoyl)oxymethyl]-3-[2-[2-(dimethylamino)ethyl-methylamino]ethoxycarbonyloxy]propyl] 8-O-heptadecan-9-yl octanedioate
SMILESCCCCCCCCCCOC(=O)CCCCCC(=O)OCC(COC(=O)CCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)COC(=O)OCCN(C)CCN(C)C
InChIInChI=1S/C54H102N2O11/c1-7-10-13-16-19-20-25-33-43-62-50(57)36-31-26-32-38-52(59)65-46-48(47-66-54(61)63-44-42-56(6)41-40-55(4)5)45-64-51(58)37-29-23-24-30-39-53(60)67-49(34-27-21-17-14-11-8-2)35-28-22-18-15-12-9-3/h48-49H,7-47H2,1-6H3
InChIKeyXHWLNGGETLBYRR-UHFFFAOYSA-N
XLogP12.72
TPSA147.21 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds49
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500955.41
LogP ≤ 512.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-O-[2-[(7-decoxy-7-oxoheptanoyl)oxymethyl]-3-[2-[2-(dimethylamino)ethyl-methylamino]ethoxycarbonyloxy]propyl] 8-O-heptadecan-9-yl octanedioate with MolForge

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Related Compounds

1-O-[2-[2-[2-(dimethylamino)ethyl-methylamino]ethoxycarbonyloxymethyl]-3-(8-heptadecan-9-yloxy-8-oxooctanoyl)oxypropyl] 8-O-heptadecan-9-yl octanedioate
CID 162764304
9-O-[2-[4-(dimethylamino)butanoyloxy]-3-[6-(2-hexyldecoxy)-6-oxohexanoyl]oxypropyl] 1-O-nonyl nonanedioate
CID 170167084
heptyl 8-[2-(dimethylamino)ethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate
CID 155278281
2-nonyldodecyl 8-[4-(dimethylamino)butanoyloxy]pentadecanoate
CID 171659230
9-[3-(dimethylamino)propoxycarbonyloxy]nonadecyl hexanoate
CID 118168841
3-[3-(dimethylamino)propoxycarbonyloxy]pentadecyl 7-octanoyloxy-6-(octanoyloxymethyl)heptanoate
CID 118168804
4-octyldodecyl 6-[4-(dimethylamino)butanoyloxy]tridecanoate
CID 166117792
12-(10-dodecanoyloxyoctadecanoyloxy)dodecyl 9-dodecanoyloxyoctadecanoate
CID 166582240
hexadecyl octanoate;icosan-9-yl hexadecanoate
CID 175770529
[3-[4-(dimethylamino)butoxycarbonyloxy]-13-octanoyloxytridecyl] 9-pentyltetradecanoate
CID 167133559
3-[3-(dimethylamino)propoxycarbonyloxy]pentadecyl 7-(methoxymethyl)-8-octanoyloxyoctanoate
CID 166955048
8-O-heptadecan-9-yl 1-O-[2-[(8-heptadecan-9-yloxy-8-oxooctanoyl)oxymethyl]-3-[3-(4-methylpiperazin-1-yl)propoxycarbonyloxy]propyl] octanedioate
CID 162764437

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-[(7-decoxy-7-oxoheptanoyl)oxymethyl]-3-[2-[2-(dimethylamino)ethyl-methylamino]ethoxycarbonyloxy]propyl] 8-O-heptadecan-9-yl octanedioate?
The IUPAC name of 1-O-[2-[(7-decoxy-7-oxoheptanoyl)oxymethyl]-3-[2-[2-(dimethylamino)ethyl-methylamino]ethoxycarbonyloxy]propyl] 8-O-heptadecan-9-yl octanedioate (CID 162764459) is 1-O-[2-[(7-decoxy-7-oxoheptanoyl)oxymethyl]-3-[2-[2-(dimethylamino)ethyl-methylamino]ethoxycarbonyloxy]propyl] 8-O-heptadecan-9-yl octanedioate.
What is the SMILES notation for 1-O-[2-[(7-decoxy-7-oxoheptanoyl)oxymethyl]-3-[2-[2-(dimethylamino)ethyl-methylamino]ethoxycarbonyloxy]propyl] 8-O-heptadecan-9-yl octanedioate?
The canonical SMILES for 1-O-[2-[(7-decoxy-7-oxoheptanoyl)oxymethyl]-3-[2-[2-(dimethylamino)ethyl-methylamino]ethoxycarbonyloxy]propyl] 8-O-heptadecan-9-yl octanedioate is CCCCCCCCCCOC(=O)CCCCCC(=O)OCC(COC(=O)CCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)COC(=O)OCCN(C)CCN(C)C.
What is the InChIKey of 1-O-[2-[(7-decoxy-7-oxoheptanoyl)oxymethyl]-3-[2-[2-(dimethylamino)ethyl-methylamino]ethoxycarbonyloxy]propyl] 8-O-heptadecan-9-yl octanedioate?
The InChIKey is XHWLNGGETLBYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H102N2O11/c1-7-10-13-16-19-20-25-33-43-62-50(57)36-31-26-32-38-52(59)65-46-48(47-66-54(61)63-44-42-56(6)41-40-55(4)5)45-64-51(58)37-29-23-24-30-39-53(60)67-49(34-27-21-17-14-11-8-2)35-28-22-18-15-12-9-3/h48-49H,7-47H2,1-6H3.
What are the key properties of 1-O-[2-[(7-decoxy-7-oxoheptanoyl)oxymethyl]-3-[2-[2-(dimethylamino)ethyl-methylamino]ethoxycarbonyloxy]propyl] 8-O-heptadecan-9-yl octanedioate?
1-O-[2-[(7-decoxy-7-oxoheptanoyl)oxymethyl]-3-[2-[2-(dimethylamino)ethyl-methylamino]ethoxycarbonyloxy]propyl] 8-O-heptadecan-9-yl octanedioate has a molecular weight of 955.41 g/mol, XLogP of 12.72, 49 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-[(7-decoxy-7-oxoheptanoyl)oxymethyl]-3-[2-[2-(dimethylamino)ethyl-methylamino]ethoxycarbonyloxy]propyl] 8-O-heptadecan-9-yl octanedioate is sourced from PubChem (CID 162764459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).