bis(2-butyloctyl) 9-[1-[2-(dimethylamino)ethoxymethyl]cyclopropanecarbonyl]oxyheptadecanedioate

C50H95NO7 — CID 171604201

IUPACbis(2-butyloctyl) 9-[1-[2-(dimethylamino)ethoxymethyl]cyclopropanecarbonyl]oxyheptadecanedioate
SMILESCCCCCCC(CCCC)COC(=O)CCCCCCCC(CCCCCCCC(=O)OCC(CCCC)CCCCCC)OC(=O)C1(COCCN(C)C)CC1
InChIInChI=1S/C50H95NO7/c1-7-11-15-23-31-44(29-13-9-3)41-56-47(52)35-27-21-17-19-25-33-46(58-49(54)50(37-38-50)43-55-40-39-51(5)6)34-26-20-18-22-28-36-48(53)57-42-45(30-14-10-4)32-24-16-12-8-2/h44-46H,7-43H2,1-6H3
InChIKeyFEHNDBFBSDBEDP-UHFFFAOYSA-N
MW822.31 g/mol
LogP13.36
Rot. Bonds43

About bis(2-butyloctyl) 9-[1-[2-(dimethylamino)ethoxymethyl]cyclopropanecarbonyl]oxyheptadecanedioate

bis(2-butyloctyl) 9-[1-[2-(dimethylamino)ethoxymethyl]cyclopropanecarbonyl]oxyheptadecanedioate (PubChem CID 171604201) has the molecular formula C50H95NO7 and a molecular weight of 822.31 g/mol. Its IUPAC name is bis(2-butyloctyl) 9-[1-[2-(dimethylamino)ethoxymethyl]cyclopropanecarbonyl]oxyheptadecanedioate.

Molecular Properties

Compound Namebis(2-butyloctyl) 9-[1-[2-(dimethylamino)ethoxymethyl]cyclopropanecarbonyl]oxyheptadecanedioate
PubChem CID171604201
Molecular FormulaC50H95NO7
Molecular Weight822.31 g/mol
Exact Mass821.71
IUPAC Namebis(2-butyloctyl) 9-[1-[2-(dimethylamino)ethoxymethyl]cyclopropanecarbonyl]oxyheptadecanedioate
SMILESCCCCCCC(CCCC)COC(=O)CCCCCCCC(CCCCCCCC(=O)OCC(CCCC)CCCCCC)OC(=O)C1(COCCN(C)C)CC1
InChIInChI=1S/C50H95NO7/c1-7-11-15-23-31-44(29-13-9-3)41-56-47(52)35-27-21-17-19-25-33-46(58-49(54)50(37-38-50)43-55-40-39-51(5)6)34-26-20-18-22-28-36-48(53)57-42-45(30-14-10-4)32-24-16-12-8-2/h44-46H,7-43H2,1-6H3
InChIKeyFEHNDBFBSDBEDP-UHFFFAOYSA-N
XLogP13.36
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds43
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.31
LogP ≤ 513.36
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
bis(2-hexyloctyl) 9-[2-[2-(dimethylamino)ethoxy]propanoyloxy]heptadecanedioate
CID 171604159
1-O-(2-butyloctyl) 8-O-[2-[4-(dimethylamino)butanoyloxy]-3-[7-(2-hexyldecoxy)-7-oxoheptanoyl]oxypropyl] octanedioate
CID 175445247
2-hexyldecyl 12-octadecanoyloxyoctadecanoate
CID 21119042
9-O-[2-[4-(dimethylamino)butanoyloxy]-3-[6-(2-hexyldecoxy)-6-oxohexanoyl]oxypropyl] 1-O-nonyl nonanedioate
CID 170167084
3-[3-(dimethylamino)propoxycarbonyloxy]pentadecyl 7-octanoyloxy-6-(octanoyloxymethyl)heptanoate
CID 118168804
decan-5-yl 10-[(10-decan-5-yloxy-10-oxodecyl)-[2-(dimethylamino)ethyl]amino]decanoate;ethane;2-ethylhexyl 10-[2-(dimethylamino)ethyl-[10-(2-ethylhexoxy)-10-oxodecyl]amino]decanoate
CID 142372042
2-hexyldecyl hexadecanoate
CID 3017919
[(2R)-2-hexadecylicosyl] octanoate
CID 98094426
[(2S)-2-octyldodecyl] octadecanoate
CID 73415853
2-tetradecyloctadecyl hexadecanoate
CID 3023956
2-octyldodecyl docosanoate
CID 22623513

Frequently Asked Questions

What is the IUPAC name of bis(2-butyloctyl) 9-[1-[2-(dimethylamino)ethoxymethyl]cyclopropanecarbonyl]oxyheptadecanedioate?
The IUPAC name of bis(2-butyloctyl) 9-[1-[2-(dimethylamino)ethoxymethyl]cyclopropanecarbonyl]oxyheptadecanedioate (CID 171604201) is bis(2-butyloctyl) 9-[1-[2-(dimethylamino)ethoxymethyl]cyclopropanecarbonyl]oxyheptadecanedioate.
What is the SMILES notation for bis(2-butyloctyl) 9-[1-[2-(dimethylamino)ethoxymethyl]cyclopropanecarbonyl]oxyheptadecanedioate?
The canonical SMILES for bis(2-butyloctyl) 9-[1-[2-(dimethylamino)ethoxymethyl]cyclopropanecarbonyl]oxyheptadecanedioate is CCCCCCC(CCCC)COC(=O)CCCCCCCC(CCCCCCCC(=O)OCC(CCCC)CCCCCC)OC(=O)C1(COCCN(C)C)CC1.
What is the InChIKey of bis(2-butyloctyl) 9-[1-[2-(dimethylamino)ethoxymethyl]cyclopropanecarbonyl]oxyheptadecanedioate?
The InChIKey is FEHNDBFBSDBEDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H95NO7/c1-7-11-15-23-31-44(29-13-9-3)41-56-47(52)35-27-21-17-19-25-33-46(58-49(54)50(37-38-50)43-55-40-39-51(5)6)34-26-20-18-22-28-36-48(53)57-42-45(30-14-10-4)32-24-16-12-8-2/h44-46H,7-43H2,1-6H3.
What are the key properties of bis(2-butyloctyl) 9-[1-[2-(dimethylamino)ethoxymethyl]cyclopropanecarbonyl]oxyheptadecanedioate?
bis(2-butyloctyl) 9-[1-[2-(dimethylamino)ethoxymethyl]cyclopropanecarbonyl]oxyheptadecanedioate has a molecular weight of 822.31 g/mol, XLogP of 13.36, 43 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-butyloctyl) 9-[1-[2-(dimethylamino)ethoxymethyl]cyclopropanecarbonyl]oxyheptadecanedioate is sourced from PubChem (CID 171604201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).