6-O-[2-[4-(dimethylamino)butanoyloxymethyl]-3-(3-pentyloctanoyloxy)-2-(3-pentyloctanoyloxymethyl)propyl] 1-O-octyl hexanedioate

C51H95NO10 — CID 170176272

IUPAC6-O-[2-[4-(dimethylamino)butanoyloxymethyl]-3-(3-pentyloctanoyloxy)-2-(3-pentyloctanoyloxymethyl)propyl] 1-O-octyl hexanedioate
SMILESCCCCCCCCOC(=O)CCCCC(=O)OCC(COC(=O)CCCN(C)C)(COC(=O)CC(CCCCC)CCCCC)COC(=O)CC(CCCCC)CCCCC
InChIInChI=1S/C51H95NO10/c1-8-13-18-19-20-27-37-58-46(53)33-25-26-34-47(54)59-40-51(41-60-48(55)35-28-36-52(6)7,42-61-49(56)38-44(29-21-14-9-2)30-22-15-10-3)43-62-50(57)39-45(31-23-16-11-4)32-24-17-12-5/h44-45H,8-43H2,1-7H3
InChIKeyZFYAZQKCGSFDCM-UHFFFAOYSA-N
MW882.32 g/mol
LogP12.29
Rot. Bonds44

About 6-O-[2-[4-(dimethylamino)butanoyloxymethyl]-3-(3-pentyloctanoyloxy)-2-(3-pentyloctanoyloxymethyl)propyl] 1-O-octyl hexanedioate

6-O-[2-[4-(dimethylamino)butanoyloxymethyl]-3-(3-pentyloctanoyloxy)-2-(3-pentyloctanoyloxymethyl)propyl] 1-O-octyl hexanedioate (PubChem CID 170176272) has the molecular formula C51H95NO10 and a molecular weight of 882.32 g/mol. Its IUPAC name is 6-O-[2-[4-(dimethylamino)butanoyloxymethyl]-3-(3-pentyloctanoyloxy)-2-(3-pentyloctanoyloxymethyl)propyl] 1-O-octyl hexanedioate.

Molecular Properties

Compound Name6-O-[2-[4-(dimethylamino)butanoyloxymethyl]-3-(3-pentyloctanoyloxy)-2-(3-pentyloctanoyloxymethyl)propyl] 1-O-octyl hexanedioate
PubChem CID170176272
Molecular FormulaC51H95NO10
Molecular Weight882.32 g/mol
Exact Mass881.70
IUPAC Name6-O-[2-[4-(dimethylamino)butanoyloxymethyl]-3-(3-pentyloctanoyloxy)-2-(3-pentyloctanoyloxymethyl)propyl] 1-O-octyl hexanedioate
SMILESCCCCCCCCOC(=O)CCCCC(=O)OCC(COC(=O)CCCN(C)C)(COC(=O)CC(CCCCC)CCCCC)COC(=O)CC(CCCCC)CCCCC
InChIInChI=1S/C51H95NO10/c1-8-13-18-19-20-27-37-58-46(53)33-25-26-34-47(54)59-40-51(41-60-48(55)35-28-36-52(6)7,42-61-49(56)38-44(29-21-14-9-2)30-22-15-10-3)43-62-50(57)39-45(31-23-16-11-4)32-24-17-12-5/h44-45H,8-43H2,1-7H3
InChIKeyZFYAZQKCGSFDCM-UHFFFAOYSA-N
XLogP12.29
TPSA134.74 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds44
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500882.32
LogP ≤ 512.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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

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
1-O-[2-[5-(dimethylamino)pentanoyloxymethyl]-2-(2-hexoxycarbonyloctanoyloxymethyl)-3-(3-pentyloctanoyloxy)propyl] 3-O-hexyl 2-hexylpropanedioate
CID 170176390
6-O-[2-[4-(diethylamino)butanoyloxymethyl]-2-[(6-heptoxy-6-oxohexanoyl)oxymethyl]-3-(3-pentyldecanoyloxy)propyl] 1-O-heptyl hexanedioate
CID 176788618
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
5-O-[2-[4-(dimethylamino)butanoyloxymethyl]-2-[(5-octoxy-5-oxopentanoyl)oxymethyl]-3-(2-pentylheptanoyloxy)propyl] 1-O-octyl pentanedioate
CID 170176446
[2-[4-(dimethylamino)butanoyloxymethyl]-2-(12-methyltridec-12-enoxymethoxymethyl)-3-(3-pentyloctanoyloxy)propyl] 12-methyltridec-12-enoate
CID 170176318
13-heptanoyloxytridecyl 3-heptyldecanoate
CID 174194530
bis(4-pentylnonyl) 11-[6-(dimethylamino)hexyl]henicosanedioate
CID 167633857
1-O-(4-butylnonyl) 17-O-(4-pentylnonyl) 9-[4-(dimethylamino)butyl]heptadecanedioate
CID 170101276
[3-[3-(dimethylamino)propoxycarbonyloxy]-13-octanoyloxytridecyl] 3-octylundecanoate
CID 118168848

Frequently Asked Questions

What is the IUPAC name of 6-O-[2-[4-(dimethylamino)butanoyloxymethyl]-3-(3-pentyloctanoyloxy)-2-(3-pentyloctanoyloxymethyl)propyl] 1-O-octyl hexanedioate?
The IUPAC name of 6-O-[2-[4-(dimethylamino)butanoyloxymethyl]-3-(3-pentyloctanoyloxy)-2-(3-pentyloctanoyloxymethyl)propyl] 1-O-octyl hexanedioate (CID 170176272) is 6-O-[2-[4-(dimethylamino)butanoyloxymethyl]-3-(3-pentyloctanoyloxy)-2-(3-pentyloctanoyloxymethyl)propyl] 1-O-octyl hexanedioate.
What is the SMILES notation for 6-O-[2-[4-(dimethylamino)butanoyloxymethyl]-3-(3-pentyloctanoyloxy)-2-(3-pentyloctanoyloxymethyl)propyl] 1-O-octyl hexanedioate?
The canonical SMILES for 6-O-[2-[4-(dimethylamino)butanoyloxymethyl]-3-(3-pentyloctanoyloxy)-2-(3-pentyloctanoyloxymethyl)propyl] 1-O-octyl hexanedioate is CCCCCCCCOC(=O)CCCCC(=O)OCC(COC(=O)CCCN(C)C)(COC(=O)CC(CCCCC)CCCCC)COC(=O)CC(CCCCC)CCCCC.
What is the InChIKey of 6-O-[2-[4-(dimethylamino)butanoyloxymethyl]-3-(3-pentyloctanoyloxy)-2-(3-pentyloctanoyloxymethyl)propyl] 1-O-octyl hexanedioate?
The InChIKey is ZFYAZQKCGSFDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H95NO10/c1-8-13-18-19-20-27-37-58-46(53)33-25-26-34-47(54)59-40-51(41-60-48(55)35-28-36-52(6)7,42-61-49(56)38-44(29-21-14-9-2)30-22-15-10-3)43-62-50(57)39-45(31-23-16-11-4)32-24-17-12-5/h44-45H,8-43H2,1-7H3.
What are the key properties of 6-O-[2-[4-(dimethylamino)butanoyloxymethyl]-3-(3-pentyloctanoyloxy)-2-(3-pentyloctanoyloxymethyl)propyl] 1-O-octyl hexanedioate?
6-O-[2-[4-(dimethylamino)butanoyloxymethyl]-3-(3-pentyloctanoyloxy)-2-(3-pentyloctanoyloxymethyl)propyl] 1-O-octyl hexanedioate has a molecular weight of 882.32 g/mol, XLogP of 12.29, 44 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-[2-[4-(dimethylamino)butanoyloxymethyl]-3-(3-pentyloctanoyloxy)-2-(3-pentyloctanoyloxymethyl)propyl] 1-O-octyl hexanedioate is sourced from PubChem (CID 170176272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).