bis(2-hexyloctyl) 9-[2-[2-(dimethylamino)ethoxy]propanoyloxy]heptadecanedioate

C52H101NO7 — CID 171604159

IUPACbis(2-hexyloctyl) 9-[2-[2-(dimethylamino)ethoxy]propanoyloxy]heptadecanedioate
SMILESCCCCCCC(CCCCCC)COC(=O)CCCCCCCC(CCCCCCCC(=O)OCC(CCCCCC)CCCCCC)OC(=O)C(C)OCCN(C)C
InChIInChI=1S/C52H101NO7/c1-8-12-16-26-34-47(35-27-17-13-9-2)44-58-50(54)40-32-24-20-22-30-38-49(60-52(56)46(5)57-43-42-53(6)7)39-31-23-21-25-33-41-51(55)59-45-48(36-28-18-14-10-3)37-29-19-15-11-4/h46-49H,8-45H2,1-7H3
InChIKeyIFDRQSVJJOJLNW-UHFFFAOYSA-N
MW852.38 g/mol
LogP14.53
Rot. Bonds46

About bis(2-hexyloctyl) 9-[2-[2-(dimethylamino)ethoxy]propanoyloxy]heptadecanedioate

bis(2-hexyloctyl) 9-[2-[2-(dimethylamino)ethoxy]propanoyloxy]heptadecanedioate (PubChem CID 171604159) has the molecular formula C52H101NO7 and a molecular weight of 852.38 g/mol. Its IUPAC name is bis(2-hexyloctyl) 9-[2-[2-(dimethylamino)ethoxy]propanoyloxy]heptadecanedioate.

Molecular Properties

Compound Namebis(2-hexyloctyl) 9-[2-[2-(dimethylamino)ethoxy]propanoyloxy]heptadecanedioate
PubChem CID171604159
Molecular FormulaC52H101NO7
Molecular Weight852.38 g/mol
Exact Mass851.76
IUPAC Namebis(2-hexyloctyl) 9-[2-[2-(dimethylamino)ethoxy]propanoyloxy]heptadecanedioate
SMILESCCCCCCC(CCCCCC)COC(=O)CCCCCCCC(CCCCCCCC(=O)OCC(CCCCCC)CCCCCC)OC(=O)C(C)OCCN(C)C
InChIInChI=1S/C52H101NO7/c1-8-12-16-26-34-47(35-27-17-13-9-2)44-58-50(54)40-32-24-20-22-30-38-49(60-52(56)46(5)57-43-42-53(6)7)39-31-23-21-25-33-41-51(55)59-45-48(36-28-18-14-10-3)37-29-19-15-11-4/h46-49H,8-45H2,1-7H3
InChIKeyIFDRQSVJJOJLNW-UHFFFAOYSA-N
XLogP14.53
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds46
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.38
LogP ≤ 514.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

2-nonyldodecyl 8-[4-(dimethylamino)butanoyloxy]pentadecanoate
CID 171659230
3-[3-(dimethylamino)propoxycarbonyloxy]pentadecyl 7-octanoyloxy-6-(octanoyloxymethyl)heptanoate
CID 118168804
2-hexyldecyl 12-octadecanoyloxyoctadecanoate
CID 21119042
1-O-(2-butyloctyl) 8-O-[2-[4-(dimethylamino)butanoyloxy]-3-[7-(2-hexyldecoxy)-7-oxoheptanoyl]oxypropyl] octanedioate
CID 175445247
9-O-[2-[4-(dimethylamino)butanoyloxy]-3-[6-(2-hexyldecoxy)-6-oxohexanoyl]oxypropyl] 1-O-nonyl nonanedioate
CID 170167084
1-O-[2-[2-[2-(dimethylamino)ethyl-methylamino]ethoxycarbonyloxymethyl]-3-(8-heptadecan-9-yloxy-8-oxooctanoyl)oxypropyl] 8-O-heptadecan-9-yl octanedioate
CID 162764304
3-[3-(dimethylamino)propoxycarbonyloxy]pentadecyl 7-(methoxymethyl)-8-octanoyloxyoctanoate
CID 166955048
bis(2-butyloctyl) 9-[1-[2-(dimethylamino)ethoxymethyl]cyclopropanecarbonyl]oxyheptadecanedioate
CID 171604201
[(2R)-2-hexadecylicosyl] octanoate
CID 98094426
2-hexyldecyl hexadecanoate
CID 3017919
[(2S)-2-octyldodecyl] octadecanoate
CID 73415853
2-tetradecyloctadecyl hexadecanoate
CID 3023956

Frequently Asked Questions

What is the IUPAC name of bis(2-hexyloctyl) 9-[2-[2-(dimethylamino)ethoxy]propanoyloxy]heptadecanedioate?
The IUPAC name of bis(2-hexyloctyl) 9-[2-[2-(dimethylamino)ethoxy]propanoyloxy]heptadecanedioate (CID 171604159) is bis(2-hexyloctyl) 9-[2-[2-(dimethylamino)ethoxy]propanoyloxy]heptadecanedioate.
What is the SMILES notation for bis(2-hexyloctyl) 9-[2-[2-(dimethylamino)ethoxy]propanoyloxy]heptadecanedioate?
The canonical SMILES for bis(2-hexyloctyl) 9-[2-[2-(dimethylamino)ethoxy]propanoyloxy]heptadecanedioate is CCCCCCC(CCCCCC)COC(=O)CCCCCCCC(CCCCCCCC(=O)OCC(CCCCCC)CCCCCC)OC(=O)C(C)OCCN(C)C.
What is the InChIKey of bis(2-hexyloctyl) 9-[2-[2-(dimethylamino)ethoxy]propanoyloxy]heptadecanedioate?
The InChIKey is IFDRQSVJJOJLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H101NO7/c1-8-12-16-26-34-47(35-27-17-13-9-2)44-58-50(54)40-32-24-20-22-30-38-49(60-52(56)46(5)57-43-42-53(6)7)39-31-23-21-25-33-41-51(55)59-45-48(36-28-18-14-10-3)37-29-19-15-11-4/h46-49H,8-45H2,1-7H3.
What are the key properties of bis(2-hexyloctyl) 9-[2-[2-(dimethylamino)ethoxy]propanoyloxy]heptadecanedioate?
bis(2-hexyloctyl) 9-[2-[2-(dimethylamino)ethoxy]propanoyloxy]heptadecanedioate has a molecular weight of 852.38 g/mol, XLogP of 14.53, 46 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hexyloctyl) 9-[2-[2-(dimethylamino)ethoxy]propanoyloxy]heptadecanedioate is sourced from PubChem (CID 171604159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).