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

C51H85NO13 — CID 168955577

IUPAC5-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
SMILESCCCCCCCCOC(=O)CCCC(=O)OCC(COC(=O)CCCC(=O)OCCCCCCCC)(COC(=O)CC12CC3CC4CC(C1)C43C2)COC(=O)OCCCN(CC)CC
InChIInChI=1S/C51H85NO13/c1-5-9-11-13-15-17-27-59-43(53)22-19-24-45(55)62-36-50(39-65-48(58)61-29-21-26-52(7-3)8-4,37-63-46(56)25-20-23-44(54)60-28-18-16-14-12-10-6-2)38-64-47(57)34-49-32-41-30-40-31-42(33-49)51(40,41)35-49/h40-42H,5-39H2,1-4H3
InChIKeyPQKKNZHYYRRTPM-UHFFFAOYSA-N
MW920.23 g/mol
LogP9.85
Rot. Bonds38

About 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

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 (PubChem CID 168955577) has the molecular formula C51H85NO13 and a molecular weight of 920.23 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID168955577
Molecular FormulaC51H85NO13
Molecular Weight920.23 g/mol
Exact Mass919.60
IUPAC Name5-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
SMILESCCCCCCCCOC(=O)CCCC(=O)OCC(COC(=O)CCCC(=O)OCCCCCCCC)(COC(=O)CC12CC3CC4CC(C1)C43C2)COC(=O)OCCCN(CC)CC
InChIInChI=1S/C51H85NO13/c1-5-9-11-13-15-17-27-59-43(53)22-19-24-45(55)62-36-50(39-65-48(58)61-29-21-26-52(7-3)8-4,37-63-46(56)25-20-23-44(54)60-28-18-16-14-12-10-6-2)38-64-47(57)34-49-32-41-30-40-31-42(33-49)51(40,41)35-49/h40-42H,5-39H2,1-4H3
InChIKeyPQKKNZHYYRRTPM-UHFFFAOYSA-N
XLogP9.85
TPSA170.27 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds38
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500920.23
LogP ≤ 59.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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-(2,2-dimethylpropyl) 1-O-tetradecyl pentanedioate
CID 91706597
3-[3-(3-nonoxy-3-oxopropyl)-5-[3-(2-octyldecoxy)-3-oxopropyl]-1-adamantyl]propyl 4-(diethylamino)butanoate
CID 178033183
1-O-[2-(1-adamantyl)ethyl] 8-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)acetyl]oxypropyl] octanedioate
CID 167242255
[3-henicosanoyloxy-2,2-bis(henicosanoyloxymethyl)propyl] henicosanoate
CID 87609533
[3-icosanoyloxy-2,2-bis(icosanoyloxymethyl)propyl] icosanoate
CID 22892372
bis[6-(diethylamino)hexyl] carbonate
CID 54452513
[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCOC(=O)CCCC(=O)OCC(COC(=O)CCCC(=O)OCCCCCCCC)(COC(=O)CC12CC3CC4CC(C1)C43C2)COC(=O)OCCCN(CC)CC.
What is the InChIKey of 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?
The InChIKey is PQKKNZHYYRRTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H85NO13/c1-5-9-11-13-15-17-27-59-43(53)22-19-24-45(55)62-36-50(39-65-48(58)61-29-21-26-52(7-3)8-4,37-63-46(56)25-20-23-44(54)60-28-18-16-14-12-10-6-2)38-64-47(57)34-49-32-41-30-40-31-42(33-49)51(40,41)35-49/h40-42H,5-39H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 920.23 g/mol, XLogP of 9.85, 38 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168955577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).