6-O-[2-[4-(diethylamino)butanoyloxymethyl]-2-[(6-heptoxy-6-oxohexanoyl)oxymethyl]-3-(3-pentyldecanoyloxy)propyl] 1-O-heptyl hexanedioate

C54H99NO12 — CID 176788618

IUPAC6-O-[2-[4-(diethylamino)butanoyloxymethyl]-2-[(6-heptoxy-6-oxohexanoyl)oxymethyl]-3-(3-pentyldecanoyloxy)propyl] 1-O-heptyl hexanedioate
SMILESCCCCCCCOC(=O)CCCCC(=O)OCC(COC(=O)CCCCC(=O)OCCCCCCC)(COC(=O)CCCN(CC)CC)COC(=O)CC(CCCCC)CCCCCCC
InChIInChI=1S/C54H99NO12/c1-7-13-17-20-24-33-47(32-23-16-10-4)42-53(61)67-46-54(45-66-52(60)38-31-39-55(11-5)12-6,43-64-50(58)36-27-25-34-48(56)62-40-29-21-18-14-8-2)44-65-51(59)37-28-26-35-49(57)63-41-30-22-19-15-9-3/h47H,7-46H2,1-6H3
InChIKeyCEQZHNWSIGMAOT-UHFFFAOYSA-N
MW954.38 g/mol
LogP12.36
Rot. Bonds48

About 6-O-[2-[4-(diethylamino)butanoyloxymethyl]-2-[(6-heptoxy-6-oxohexanoyl)oxymethyl]-3-(3-pentyldecanoyloxy)propyl] 1-O-heptyl hexanedioate

6-O-[2-[4-(diethylamino)butanoyloxymethyl]-2-[(6-heptoxy-6-oxohexanoyl)oxymethyl]-3-(3-pentyldecanoyloxy)propyl] 1-O-heptyl hexanedioate (PubChem CID 176788618) has the molecular formula C54H99NO12 and a molecular weight of 954.38 g/mol. Its IUPAC name is 6-O-[2-[4-(diethylamino)butanoyloxymethyl]-2-[(6-heptoxy-6-oxohexanoyl)oxymethyl]-3-(3-pentyldecanoyloxy)propyl] 1-O-heptyl hexanedioate.

Molecular Properties

Compound Name6-O-[2-[4-(diethylamino)butanoyloxymethyl]-2-[(6-heptoxy-6-oxohexanoyl)oxymethyl]-3-(3-pentyldecanoyloxy)propyl] 1-O-heptyl hexanedioate
PubChem CID176788618
Molecular FormulaC54H99NO12
Molecular Weight954.38 g/mol
Exact Mass953.72
IUPAC Name6-O-[2-[4-(diethylamino)butanoyloxymethyl]-2-[(6-heptoxy-6-oxohexanoyl)oxymethyl]-3-(3-pentyldecanoyloxy)propyl] 1-O-heptyl hexanedioate
SMILESCCCCCCCOC(=O)CCCCC(=O)OCC(COC(=O)CCCCC(=O)OCCCCCCC)(COC(=O)CCCN(CC)CC)COC(=O)CC(CCCCC)CCCCCCC
InChIInChI=1S/C54H99NO12/c1-7-13-17-20-24-33-47(32-23-16-10-4)42-53(61)67-46-54(45-66-52(60)38-31-39-55(11-5)12-6,43-64-50(58)36-27-25-34-48(56)62-40-29-21-18-14-8-2)44-65-51(59)37-28-26-35-49(57)63-41-30-22-19-15-9-3/h47H,7-46H2,1-6H3
InChIKeyCEQZHNWSIGMAOT-UHFFFAOYSA-N
XLogP12.36
TPSA161.04 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds48
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500954.38
LogP ≤ 512.36
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'}

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Related Compounds

6-O-[2-[4-(dimethylamino)butanoyloxymethyl]-3-(3-pentyloctanoyloxy)-2-(3-pentyloctanoyloxymethyl)propyl] 1-O-octyl hexanedioate
CID 170176272
8-O-[2-[4-[ethyl(propan-2-yl)amino]butanoyloxymethyl]-2-[(8-oxo-8-pentoxyoctanoyl)oxymethyl]-3-(3-pentyloctanoyloxy)propyl] 1-O-pentyl octanedioate
CID 170176403
9-O-[2-[(9-butoxy-9-oxononanoyl)oxymethyl]-2-[4-(dimethylamino)butanoyloxymethyl]-3-(3-pentyloctanoyloxy)propyl] 1-O-butyl nonanedioate
CID 170176245
6-O-[2-[3-(dimethylamino)propanoyloxymethyl]-3-(3-propyldecanoyloxy)-2-(3-propyldecanoyloxymethyl)propyl] 1-O-heptyl hexanedioate
CID 170176242
6-O-[2-[3-(dimethylamino)propanoyloxymethyl]-2-[(6-heptoxy-6-oxohexanoyl)oxymethyl]-3-(3-propyldecanoyloxy)propyl] 1-O-heptyl hexanedioate
CID 170176224
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
13-heptanoyloxytridecyl 3-heptyldecanoate
CID 174194530
4-butylnonyl 8-[2-(diethylamino)ethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 176630385
1-O-[2-[5-(dimethylamino)pentanoyloxymethyl]-2-(2-hexoxycarbonyloctanoyloxymethyl)-3-(3-pentyloctanoyloxy)propyl] 3-O-hexyl 2-hexylpropanedioate
CID 170176390
3-(diethylamino)propyl octadecanoate
CID 139896219
[2-[4-(dimethylamino)butanoyloxymethyl]-2-(12-methyltridec-12-enoxymethoxymethyl)-3-(3-pentyloctanoyloxy)propyl] 12-methyltridec-12-enoate
CID 170176318
dioctyl 3-ethyltridecanedioate
CID 87117223

Frequently Asked Questions

What is the IUPAC name of 6-O-[2-[4-(diethylamino)butanoyloxymethyl]-2-[(6-heptoxy-6-oxohexanoyl)oxymethyl]-3-(3-pentyldecanoyloxy)propyl] 1-O-heptyl hexanedioate?
The IUPAC name of 6-O-[2-[4-(diethylamino)butanoyloxymethyl]-2-[(6-heptoxy-6-oxohexanoyl)oxymethyl]-3-(3-pentyldecanoyloxy)propyl] 1-O-heptyl hexanedioate (CID 176788618) is 6-O-[2-[4-(diethylamino)butanoyloxymethyl]-2-[(6-heptoxy-6-oxohexanoyl)oxymethyl]-3-(3-pentyldecanoyloxy)propyl] 1-O-heptyl hexanedioate.
What is the SMILES notation for 6-O-[2-[4-(diethylamino)butanoyloxymethyl]-2-[(6-heptoxy-6-oxohexanoyl)oxymethyl]-3-(3-pentyldecanoyloxy)propyl] 1-O-heptyl hexanedioate?
The canonical SMILES for 6-O-[2-[4-(diethylamino)butanoyloxymethyl]-2-[(6-heptoxy-6-oxohexanoyl)oxymethyl]-3-(3-pentyldecanoyloxy)propyl] 1-O-heptyl hexanedioate is CCCCCCCOC(=O)CCCCC(=O)OCC(COC(=O)CCCCC(=O)OCCCCCCC)(COC(=O)CCCN(CC)CC)COC(=O)CC(CCCCC)CCCCCCC.
What is the InChIKey of 6-O-[2-[4-(diethylamino)butanoyloxymethyl]-2-[(6-heptoxy-6-oxohexanoyl)oxymethyl]-3-(3-pentyldecanoyloxy)propyl] 1-O-heptyl hexanedioate?
The InChIKey is CEQZHNWSIGMAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H99NO12/c1-7-13-17-20-24-33-47(32-23-16-10-4)42-53(61)67-46-54(45-66-52(60)38-31-39-55(11-5)12-6,43-64-50(58)36-27-25-34-48(56)62-40-29-21-18-14-8-2)44-65-51(59)37-28-26-35-49(57)63-41-30-22-19-15-9-3/h47H,7-46H2,1-6H3.
What are the key properties of 6-O-[2-[4-(diethylamino)butanoyloxymethyl]-2-[(6-heptoxy-6-oxohexanoyl)oxymethyl]-3-(3-pentyldecanoyloxy)propyl] 1-O-heptyl hexanedioate?
6-O-[2-[4-(diethylamino)butanoyloxymethyl]-2-[(6-heptoxy-6-oxohexanoyl)oxymethyl]-3-(3-pentyldecanoyloxy)propyl] 1-O-heptyl hexanedioate has a molecular weight of 954.38 g/mol, XLogP of 12.36, 48 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-[2-[4-(diethylamino)butanoyloxymethyl]-2-[(6-heptoxy-6-oxohexanoyl)oxymethyl]-3-(3-pentyldecanoyloxy)propyl] 1-O-heptyl hexanedioate is sourced from PubChem (CID 176788618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).