1-O-(2-butyloctyl) 8-O-[2-[4-(dimethylamino)butanoyloxy]-3-[7-(2-hexyldecoxy)-7-oxoheptanoyl]oxypropyl] octanedioate

C52H97NO10 — CID 175445247

IUPAC1-O-(2-butyloctyl) 8-O-[2-[4-(dimethylamino)butanoyloxy]-3-[7-(2-hexyldecoxy)-7-oxoheptanoyl]oxypropyl] octanedioate
SMILESCCCCCCCCC(CCCCCC)COC(=O)CCCCCC(=O)OCC(COC(=O)CCCCCCC(=O)OCC(CCCC)CCCCCC)OC(=O)CCCN(C)C
InChIInChI=1S/C52H97NO10/c1-7-11-15-18-19-25-34-46(33-24-17-13-9-3)42-60-49(55)37-28-22-29-38-51(57)62-44-47(63-52(58)39-30-40-53(5)6)43-61-50(56)36-27-21-20-26-35-48(54)59-41-45(31-14-10-4)32-23-16-12-8-2/h45-47H,7-44H2,1-6H3
InChIKeyTWMSVHGGBSUNHY-UHFFFAOYSA-N
MW896.34 g/mol
LogP12.82
Rot. Bonds46

About 1-O-(2-butyloctyl) 8-O-[2-[4-(dimethylamino)butanoyloxy]-3-[7-(2-hexyldecoxy)-7-oxoheptanoyl]oxypropyl] octanedioate

1-O-(2-butyloctyl) 8-O-[2-[4-(dimethylamino)butanoyloxy]-3-[7-(2-hexyldecoxy)-7-oxoheptanoyl]oxypropyl] octanedioate (PubChem CID 175445247) has the molecular formula C52H97NO10 and a molecular weight of 896.34 g/mol. Its IUPAC name is 1-O-(2-butyloctyl) 8-O-[2-[4-(dimethylamino)butanoyloxy]-3-[7-(2-hexyldecoxy)-7-oxoheptanoyl]oxypropyl] octanedioate.

Molecular Properties

Compound Name1-O-(2-butyloctyl) 8-O-[2-[4-(dimethylamino)butanoyloxy]-3-[7-(2-hexyldecoxy)-7-oxoheptanoyl]oxypropyl] octanedioate
PubChem CID175445247
Molecular FormulaC52H97NO10
Molecular Weight896.34 g/mol
Exact Mass895.71
IUPAC Name1-O-(2-butyloctyl) 8-O-[2-[4-(dimethylamino)butanoyloxy]-3-[7-(2-hexyldecoxy)-7-oxoheptanoyl]oxypropyl] octanedioate
SMILESCCCCCCCCC(CCCCCC)COC(=O)CCCCCC(=O)OCC(COC(=O)CCCCCCC(=O)OCC(CCCC)CCCCCC)OC(=O)CCCN(C)C
InChIInChI=1S/C52H97NO10/c1-7-11-15-18-19-25-34-46(33-24-17-13-9-3)42-60-49(55)37-28-22-29-38-51(57)62-44-47(63-52(58)39-30-40-53(5)6)43-61-50(56)36-27-21-20-26-35-48(54)59-41-45(31-14-10-4)32-23-16-12-8-2/h45-47H,7-44H2,1-6H3
InChIKeyTWMSVHGGBSUNHY-UHFFFAOYSA-N
XLogP12.82
TPSA134.74 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds46
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500896.34
LogP ≤ 512.82
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-[4-(dimethylamino)butanoyloxy]-3-[6-(2-hexyldecoxy)-6-oxohexanoyl]oxypropyl] 1-O-nonyl nonanedioate
CID 170167084
2-nonyldodecyl 8-[4-(dimethylamino)butanoyloxy]pentadecanoate
CID 171659230
[3-[4-(dimethylamino)butanoyloxy]-2-tetradecanoyloxypropyl] tetradecanoate
CID 19361151
9-O-[2-[4-(dimethylamino)butanoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] 1-O-(2-hexyldecyl) nonanedioate
CID 175901714
[2-[6-(dimethylamino)hexanoyloxy]-8-ethyldecyl] pentadecanoate
CID 169320628
[2-[5-(dimethylamino)pentanoyloxy]-8-ethyldecyl] tetradecanoate
CID 169320457
2-[5-(dimethylamino)pentanoyloxy]heptadecyl undecanoate
CID 169320630
2-[6-(dimethylamino)hexanoyloxy]hexadecyl 3-pentyloctanoate
CID 169320446
2-[5-(dimethylamino)pentanoyloxy]tetradecyl 3-heptyldecanoate
CID 169320595
2-[5-(dimethylamino)pentanoyloxy]tridecyl 3-pentyldodecanoate
CID 169320649
2-heptylnonyl 8-[4-(dimethylamino)butanoyloxy]-14,14-dimethyl-15-nonanoyloxypentadecanoate
CID 176756084
[(2R)-2-[4-(dimethylamino)butanoyloxy]-3-[5-(2-hexyldecanoyloxy)pentanoyloxy]propyl] hexadecanoate
CID 171051915

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-butyloctyl) 8-O-[2-[4-(dimethylamino)butanoyloxy]-3-[7-(2-hexyldecoxy)-7-oxoheptanoyl]oxypropyl] octanedioate?
The IUPAC name of 1-O-(2-butyloctyl) 8-O-[2-[4-(dimethylamino)butanoyloxy]-3-[7-(2-hexyldecoxy)-7-oxoheptanoyl]oxypropyl] octanedioate (CID 175445247) is 1-O-(2-butyloctyl) 8-O-[2-[4-(dimethylamino)butanoyloxy]-3-[7-(2-hexyldecoxy)-7-oxoheptanoyl]oxypropyl] octanedioate.
What is the SMILES notation for 1-O-(2-butyloctyl) 8-O-[2-[4-(dimethylamino)butanoyloxy]-3-[7-(2-hexyldecoxy)-7-oxoheptanoyl]oxypropyl] octanedioate?
The canonical SMILES for 1-O-(2-butyloctyl) 8-O-[2-[4-(dimethylamino)butanoyloxy]-3-[7-(2-hexyldecoxy)-7-oxoheptanoyl]oxypropyl] octanedioate is CCCCCCCCC(CCCCCC)COC(=O)CCCCCC(=O)OCC(COC(=O)CCCCCCC(=O)OCC(CCCC)CCCCCC)OC(=O)CCCN(C)C.
What is the InChIKey of 1-O-(2-butyloctyl) 8-O-[2-[4-(dimethylamino)butanoyloxy]-3-[7-(2-hexyldecoxy)-7-oxoheptanoyl]oxypropyl] octanedioate?
The InChIKey is TWMSVHGGBSUNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H97NO10/c1-7-11-15-18-19-25-34-46(33-24-17-13-9-3)42-60-49(55)37-28-22-29-38-51(57)62-44-47(63-52(58)39-30-40-53(5)6)43-61-50(56)36-27-21-20-26-35-48(54)59-41-45(31-14-10-4)32-23-16-12-8-2/h45-47H,7-44H2,1-6H3.
What are the key properties of 1-O-(2-butyloctyl) 8-O-[2-[4-(dimethylamino)butanoyloxy]-3-[7-(2-hexyldecoxy)-7-oxoheptanoyl]oxypropyl] octanedioate?
1-O-(2-butyloctyl) 8-O-[2-[4-(dimethylamino)butanoyloxy]-3-[7-(2-hexyldecoxy)-7-oxoheptanoyl]oxypropyl] octanedioate has a molecular weight of 896.34 g/mol, XLogP of 12.82, 46 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-butyloctyl) 8-O-[2-[4-(dimethylamino)butanoyloxy]-3-[7-(2-hexyldecoxy)-7-oxoheptanoyl]oxypropyl] octanedioate is sourced from PubChem (CID 175445247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).