8-O-[2-[4-[ethyl(propan-2-yl)amino]butanoyloxymethyl]-2-[(8-oxo-8-pentoxyoctanoyl)oxymethyl]-3-(3-pentyloctanoyloxy)propyl] 1-O-pentyl octanedioate

C53H97NO12 — CID 170176403

IUPAC8-O-[2-[4-[ethyl(propan-2-yl)amino]butanoyloxymethyl]-2-[(8-oxo-8-pentoxyoctanoyl)oxymethyl]-3-(3-pentyloctanoyloxy)propyl] 1-O-pentyl octanedioate
SMILESCCCCCOC(=O)CCCCCCC(=O)OCC(COC(=O)CCCCCCC(=O)OCCCCC)(COC(=O)CCCN(CC)C(C)C)COC(=O)CC(CCCCC)CCCCC
InChIInChI=1S/C53H97NO12/c1-8-13-21-30-46(31-22-14-9-2)40-52(60)66-44-53(43-65-51(59)36-29-37-54(12-5)45(6)7,41-63-49(57)34-25-19-17-23-32-47(55)61-38-27-15-10-3)42-64-50(58)35-26-20-18-24-33-48(56)62-39-28-16-11-4/h45-46H,8-44H2,1-7H3
InChIKeyBPRIHPWLPMLNSV-UHFFFAOYSA-N
MW940.35 g/mol
LogP11.97
Rot. Bonds46

About 8-O-[2-[4-[ethyl(propan-2-yl)amino]butanoyloxymethyl]-2-[(8-oxo-8-pentoxyoctanoyl)oxymethyl]-3-(3-pentyloctanoyloxy)propyl] 1-O-pentyl octanedioate

8-O-[2-[4-[ethyl(propan-2-yl)amino]butanoyloxymethyl]-2-[(8-oxo-8-pentoxyoctanoyl)oxymethyl]-3-(3-pentyloctanoyloxy)propyl] 1-O-pentyl octanedioate (PubChem CID 170176403) has the molecular formula C53H97NO12 and a molecular weight of 940.35 g/mol. Its IUPAC name is 8-O-[2-[4-[ethyl(propan-2-yl)amino]butanoyloxymethyl]-2-[(8-oxo-8-pentoxyoctanoyl)oxymethyl]-3-(3-pentyloctanoyloxy)propyl] 1-O-pentyl octanedioate.

Molecular Properties

Compound Name8-O-[2-[4-[ethyl(propan-2-yl)amino]butanoyloxymethyl]-2-[(8-oxo-8-pentoxyoctanoyl)oxymethyl]-3-(3-pentyloctanoyloxy)propyl] 1-O-pentyl octanedioate
PubChem CID170176403
Molecular FormulaC53H97NO12
Molecular Weight940.35 g/mol
Exact Mass939.70
IUPAC Name8-O-[2-[4-[ethyl(propan-2-yl)amino]butanoyloxymethyl]-2-[(8-oxo-8-pentoxyoctanoyl)oxymethyl]-3-(3-pentyloctanoyloxy)propyl] 1-O-pentyl octanedioate
SMILESCCCCCOC(=O)CCCCCCC(=O)OCC(COC(=O)CCCCCCC(=O)OCCCCC)(COC(=O)CCCN(CC)C(C)C)COC(=O)CC(CCCCC)CCCCC
InChIInChI=1S/C53H97NO12/c1-8-13-21-30-46(31-22-14-9-2)40-52(60)66-44-53(43-65-51(59)36-29-37-54(12-5)45(6)7,41-63-49(57)34-25-19-17-23-32-47(55)61-38-27-15-10-3)42-64-50(58)35-26-20-18-24-33-48(56)62-39-28-16-11-4/h45-46H,8-44H2,1-7H3
InChIKeyBPRIHPWLPMLNSV-UHFFFAOYSA-N
XLogP11.97
TPSA161.04 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds46
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500940.35
LogP ≤ 511.97
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-(diethylamino)butanoyloxymethyl]-2-[(6-heptoxy-6-oxohexanoyl)oxymethyl]-3-(3-pentyldecanoyloxy)propyl] 1-O-heptyl hexanedioate
CID 176788618
6-O-[2-[4-(dimethylamino)butanoyloxymethyl]-3-(3-pentyloctanoyloxy)-2-(3-pentyloctanoyloxymethyl)propyl] 1-O-octyl hexanedioate
CID 170176272
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]-2-[(6-heptoxy-6-oxohexanoyl)oxymethyl]-3-(3-propyldecanoyloxy)propyl] 1-O-heptyl hexanedioate
CID 170176224
6-O-[2-[3-(dimethylamino)propanoyloxymethyl]-3-(3-propyldecanoyloxy)-2-(3-propyldecanoyloxymethyl)propyl] 1-O-heptyl hexanedioate
CID 170176242
13-heptanoyloxytridecyl 3-heptyldecanoate
CID 174194530
1-O-[2-[5-(dimethylamino)pentanoyloxymethyl]-2-(2-hexoxycarbonyloctanoyloxymethyl)-3-(3-pentyloctanoyloxy)propyl] 3-O-hexyl 2-hexylpropanedioate
CID 170176390
[2-[4-(dimethylamino)butanoyloxymethyl]-2-(12-methyltridec-12-enoxymethoxymethyl)-3-(3-pentyloctanoyloxy)propyl] 12-methyltridec-12-enoate
CID 170176318
dioctyl 3-ethyltridecanedioate
CID 87117223
5-O-[2-[4-(dimethylamino)butanoyloxymethyl]-2-[(5-octoxy-5-oxopentanoyl)oxymethyl]-3-(2-pentylheptanoyloxy)propyl] 1-O-octyl pentanedioate
CID 170176446
nonyl 3-butyloctadecanoate
CID 175017137
azane;octyl 3-octylundecanoate
CID 175071049

Frequently Asked Questions

What is the IUPAC name of 8-O-[2-[4-[ethyl(propan-2-yl)amino]butanoyloxymethyl]-2-[(8-oxo-8-pentoxyoctanoyl)oxymethyl]-3-(3-pentyloctanoyloxy)propyl] 1-O-pentyl octanedioate?
The IUPAC name of 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) is 8-O-[2-[4-[ethyl(propan-2-yl)amino]butanoyloxymethyl]-2-[(8-oxo-8-pentoxyoctanoyl)oxymethyl]-3-(3-pentyloctanoyloxy)propyl] 1-O-pentyl octanedioate.
What is the SMILES notation for 8-O-[2-[4-[ethyl(propan-2-yl)amino]butanoyloxymethyl]-2-[(8-oxo-8-pentoxyoctanoyl)oxymethyl]-3-(3-pentyloctanoyloxy)propyl] 1-O-pentyl octanedioate?
The canonical SMILES for 8-O-[2-[4-[ethyl(propan-2-yl)amino]butanoyloxymethyl]-2-[(8-oxo-8-pentoxyoctanoyl)oxymethyl]-3-(3-pentyloctanoyloxy)propyl] 1-O-pentyl octanedioate is CCCCCOC(=O)CCCCCCC(=O)OCC(COC(=O)CCCCCCC(=O)OCCCCC)(COC(=O)CCCN(CC)C(C)C)COC(=O)CC(CCCCC)CCCCC.
What is the InChIKey of 8-O-[2-[4-[ethyl(propan-2-yl)amino]butanoyloxymethyl]-2-[(8-oxo-8-pentoxyoctanoyl)oxymethyl]-3-(3-pentyloctanoyloxy)propyl] 1-O-pentyl octanedioate?
The InChIKey is BPRIHPWLPMLNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H97NO12/c1-8-13-21-30-46(31-22-14-9-2)40-52(60)66-44-53(43-65-51(59)36-29-37-54(12-5)45(6)7,41-63-49(57)34-25-19-17-23-32-47(55)61-38-27-15-10-3)42-64-50(58)35-26-20-18-24-33-48(56)62-39-28-16-11-4/h45-46H,8-44H2,1-7H3.
What are the key properties of 8-O-[2-[4-[ethyl(propan-2-yl)amino]butanoyloxymethyl]-2-[(8-oxo-8-pentoxyoctanoyl)oxymethyl]-3-(3-pentyloctanoyloxy)propyl] 1-O-pentyl octanedioate?
8-O-[2-[4-[ethyl(propan-2-yl)amino]butanoyloxymethyl]-2-[(8-oxo-8-pentoxyoctanoyl)oxymethyl]-3-(3-pentyloctanoyloxy)propyl] 1-O-pentyl octanedioate has a molecular weight of 940.35 g/mol, XLogP of 11.97, 46 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 8-O-[2-[4-[ethyl(propan-2-yl)amino]butanoyloxymethyl]-2-[(8-oxo-8-pentoxyoctanoyl)oxymethyl]-3-(3-pentyloctanoyloxy)propyl] 1-O-pentyl octanedioate is sourced from PubChem (CID 170176403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).