6-O-[2-[3-(dimethylamino)propanoyloxymethyl]-2-[(6-heptoxy-6-oxohexanoyl)oxymethyl]-3-(3-propyldecanoyloxy)propyl] 1-O-heptyl hexanedioate

C49H89NO12 — CID 170176224

IUPAC6-O-[2-[3-(dimethylamino)propanoyloxymethyl]-2-[(6-heptoxy-6-oxohexanoyl)oxymethyl]-3-(3-propyldecanoyloxy)propyl] 1-O-heptyl hexanedioate
SMILESCCCCCCCOC(=O)CCCCC(=O)OCC(COC(=O)CCCCC(=O)OCCCCCCC)(COC(=O)CCN(C)C)COC(=O)CC(CCC)CCCCCCC
InChIInChI=1S/C49H89NO12/c1-7-11-14-17-20-28-42(27-10-4)37-48(56)62-41-49(40-61-47(55)33-34-50(5)6,38-59-45(53)31-23-21-29-43(51)57-35-25-18-15-12-8-2)39-60-46(54)32-24-22-30-44(52)58-36-26-19-16-13-9-3/h42H,7-41H2,1-6H3
InChIKeyGEDDKYNAYSVKFE-UHFFFAOYSA-N
MW884.25 g/mol
LogP10.41
Rot. Bonds43

About 6-O-[2-[3-(dimethylamino)propanoyloxymethyl]-2-[(6-heptoxy-6-oxohexanoyl)oxymethyl]-3-(3-propyldecanoyloxy)propyl] 1-O-heptyl hexanedioate

6-O-[2-[3-(dimethylamino)propanoyloxymethyl]-2-[(6-heptoxy-6-oxohexanoyl)oxymethyl]-3-(3-propyldecanoyloxy)propyl] 1-O-heptyl hexanedioate (PubChem CID 170176224) has the molecular formula C49H89NO12 and a molecular weight of 884.25 g/mol. Its IUPAC name is 6-O-[2-[3-(dimethylamino)propanoyloxymethyl]-2-[(6-heptoxy-6-oxohexanoyl)oxymethyl]-3-(3-propyldecanoyloxy)propyl] 1-O-heptyl hexanedioate.

Molecular Properties

Compound Name6-O-[2-[3-(dimethylamino)propanoyloxymethyl]-2-[(6-heptoxy-6-oxohexanoyl)oxymethyl]-3-(3-propyldecanoyloxy)propyl] 1-O-heptyl hexanedioate
PubChem CID170176224
Molecular FormulaC49H89NO12
Molecular Weight884.25 g/mol
Exact Mass883.64
IUPAC Name6-O-[2-[3-(dimethylamino)propanoyloxymethyl]-2-[(6-heptoxy-6-oxohexanoyl)oxymethyl]-3-(3-propyldecanoyloxy)propyl] 1-O-heptyl hexanedioate
SMILESCCCCCCCOC(=O)CCCCC(=O)OCC(COC(=O)CCCCC(=O)OCCCCCCC)(COC(=O)CCN(C)C)COC(=O)CC(CCC)CCCCCCC
InChIInChI=1S/C49H89NO12/c1-7-11-14-17-20-28-42(27-10-4)37-48(56)62-41-49(40-61-47(55)33-34-50(5)6,38-59-45(53)31-23-21-29-43(51)57-35-25-18-15-12-8-2)39-60-46(54)32-24-22-30-44(52)58-36-26-19-16-13-9-3/h42H,7-41H2,1-6H3
InChIKeyGEDDKYNAYSVKFE-UHFFFAOYSA-N
XLogP10.41
TPSA161.04 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds43
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500884.25
LogP ≤ 510.41
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-[3-(dimethylamino)propanoyloxymethyl]-3-(3-propyldecanoyloxy)-2-(3-propyldecanoyloxymethyl)propyl] 1-O-heptyl hexanedioate
CID 170176242
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
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
13-heptanoyloxytridecyl 3-heptyldecanoate
CID 174194530
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
bis(4-pentylnonyl) 11-[6-(dimethylamino)hexyl]henicosanedioate
CID 167633857
dodecyl 3-(dimethylamino)propanoate
CID 11483031
1-O-(4-butylnonyl) 17-O-(4-pentylnonyl) 9-[4-(dimethylamino)butyl]heptadecanedioate
CID 170101276

Frequently Asked Questions

What is the IUPAC name of 6-O-[2-[3-(dimethylamino)propanoyloxymethyl]-2-[(6-heptoxy-6-oxohexanoyl)oxymethyl]-3-(3-propyldecanoyloxy)propyl] 1-O-heptyl hexanedioate?
The IUPAC name of 6-O-[2-[3-(dimethylamino)propanoyloxymethyl]-2-[(6-heptoxy-6-oxohexanoyl)oxymethyl]-3-(3-propyldecanoyloxy)propyl] 1-O-heptyl hexanedioate (CID 170176224) is 6-O-[2-[3-(dimethylamino)propanoyloxymethyl]-2-[(6-heptoxy-6-oxohexanoyl)oxymethyl]-3-(3-propyldecanoyloxy)propyl] 1-O-heptyl hexanedioate.
What is the SMILES notation for 6-O-[2-[3-(dimethylamino)propanoyloxymethyl]-2-[(6-heptoxy-6-oxohexanoyl)oxymethyl]-3-(3-propyldecanoyloxy)propyl] 1-O-heptyl hexanedioate?
The canonical SMILES for 6-O-[2-[3-(dimethylamino)propanoyloxymethyl]-2-[(6-heptoxy-6-oxohexanoyl)oxymethyl]-3-(3-propyldecanoyloxy)propyl] 1-O-heptyl hexanedioate is CCCCCCCOC(=O)CCCCC(=O)OCC(COC(=O)CCCCC(=O)OCCCCCCC)(COC(=O)CCN(C)C)COC(=O)CC(CCC)CCCCCCC.
What is the InChIKey of 6-O-[2-[3-(dimethylamino)propanoyloxymethyl]-2-[(6-heptoxy-6-oxohexanoyl)oxymethyl]-3-(3-propyldecanoyloxy)propyl] 1-O-heptyl hexanedioate?
The InChIKey is GEDDKYNAYSVKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H89NO12/c1-7-11-14-17-20-28-42(27-10-4)37-48(56)62-41-49(40-61-47(55)33-34-50(5)6,38-59-45(53)31-23-21-29-43(51)57-35-25-18-15-12-8-2)39-60-46(54)32-24-22-30-44(52)58-36-26-19-16-13-9-3/h42H,7-41H2,1-6H3.
What are the key properties of 6-O-[2-[3-(dimethylamino)propanoyloxymethyl]-2-[(6-heptoxy-6-oxohexanoyl)oxymethyl]-3-(3-propyldecanoyloxy)propyl] 1-O-heptyl hexanedioate?
6-O-[2-[3-(dimethylamino)propanoyloxymethyl]-2-[(6-heptoxy-6-oxohexanoyl)oxymethyl]-3-(3-propyldecanoyloxy)propyl] 1-O-heptyl hexanedioate has a molecular weight of 884.25 g/mol, XLogP of 10.41, 43 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-[2-[3-(dimethylamino)propanoyloxymethyl]-2-[(6-heptoxy-6-oxohexanoyl)oxymethyl]-3-(3-propyldecanoyloxy)propyl] 1-O-heptyl hexanedioate is sourced from PubChem (CID 170176224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).