1-O-(4-butylnonyl) 17-O-(4-pentylnonyl) 9-[4-(dimethylamino)butyl]heptadecanedioate

C50H99NO4 — CID 170101276

IUPAC1-O-(4-butylnonyl) 17-O-(4-pentylnonyl) 9-[4-(dimethylamino)butyl]heptadecanedioate
SMILESCCCCCC(CCCC)CCCOC(=O)CCCCCCCC(CCCCCCCC(=O)OCCCC(CCCCC)CCCCC)CCCCN(C)C
InChIInChI=1S/C50H99NO4/c1-7-11-21-33-46(32-14-10-4)39-30-44-54-49(52)41-26-19-15-17-24-36-47(38-28-29-43-51(5)6)37-25-18-16-20-27-42-50(53)55-45-31-40-48(34-22-12-8-2)35-23-13-9-3/h46-48H,7-45H2,1-6H3
InChIKeyVWNCTVODLQWATI-UHFFFAOYSA-N
MW778.34 g/mol
LogP15.61
Rot. Bonds44

About 1-O-(4-butylnonyl) 17-O-(4-pentylnonyl) 9-[4-(dimethylamino)butyl]heptadecanedioate

1-O-(4-butylnonyl) 17-O-(4-pentylnonyl) 9-[4-(dimethylamino)butyl]heptadecanedioate (PubChem CID 170101276) has the molecular formula C50H99NO4 and a molecular weight of 778.34 g/mol. Its IUPAC name is 1-O-(4-butylnonyl) 17-O-(4-pentylnonyl) 9-[4-(dimethylamino)butyl]heptadecanedioate.

Molecular Properties

Compound Name1-O-(4-butylnonyl) 17-O-(4-pentylnonyl) 9-[4-(dimethylamino)butyl]heptadecanedioate
PubChem CID170101276
Molecular FormulaC50H99NO4
Molecular Weight778.34 g/mol
Exact Mass777.76
IUPAC Name1-O-(4-butylnonyl) 17-O-(4-pentylnonyl) 9-[4-(dimethylamino)butyl]heptadecanedioate
SMILESCCCCCC(CCCC)CCCOC(=O)CCCCCCCC(CCCCCCCC(=O)OCCCC(CCCCC)CCCCC)CCCCN(C)C
InChIInChI=1S/C50H99NO4/c1-7-11-21-33-46(32-14-10-4)39-30-44-54-49(52)41-26-19-15-17-24-36-47(38-28-29-43-51(5)6)37-25-18-16-20-27-42-50(53)55-45-31-40-48(34-22-12-8-2)35-23-13-9-3/h46-48H,7-45H2,1-6H3
InChIKeyVWNCTVODLQWATI-UHFFFAOYSA-N
XLogP15.61
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds44
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.34
LogP ≤ 515.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

bis(4-pentylnonyl) 11-[6-(dimethylamino)hexyl]henicosanedioate
CID 167633857
4-octyldodecyl 6-[4-(dimethylamino)butanoyloxy]tridecanoate
CID 166117792
bis(3-pentyloctyl) 8-[2-(dimethylamino)ethyl]heptadecanedioate
CID 118403697
bis[(Z)-non-3-enyl] 9-[5-(dimethylamino)pentyl]heptadecanedioate
CID 167577890
3-(dimethylamino)propyl 9-methyloctadecanoate
CID 89159646
[3-[4-(dimethylamino)butoxycarbonyloxy]-13-octanoyloxytridecyl] 9-pentyltetradecanoate
CID 167133559
4-butylnonyl 8-[2-(diethylamino)ethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 176630385
3-octylundecyl 7-[4-(dimethylamino)butanoyloxy]tetradecanoate
CID 166117799
4-hexyldecyl 6-[[4-(dimethylamino)-3-hydroxybutyl]-[6-(4-hexyldecoxy)-6-oxohexyl]amino]hexanoate
CID 168891982
4-pentylnonyl 8-[2-aminoethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 168894562
1-O-[14-[3-[9-[4-(dimethylamino)butanoyloxy]-17-oxo-17-(4-pentylnonoxy)heptadecanoyl]oxypropyl]-9,10-dimethyl-5-pentylnonadecyl] 17-O-(5-pentyldecyl) 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate
CID 123521864
3-decyltridecyl octanoate
CID 177165156

Frequently Asked Questions

What is the IUPAC name of 1-O-(4-butylnonyl) 17-O-(4-pentylnonyl) 9-[4-(dimethylamino)butyl]heptadecanedioate?
The IUPAC name of 1-O-(4-butylnonyl) 17-O-(4-pentylnonyl) 9-[4-(dimethylamino)butyl]heptadecanedioate (CID 170101276) is 1-O-(4-butylnonyl) 17-O-(4-pentylnonyl) 9-[4-(dimethylamino)butyl]heptadecanedioate.
What is the SMILES notation for 1-O-(4-butylnonyl) 17-O-(4-pentylnonyl) 9-[4-(dimethylamino)butyl]heptadecanedioate?
The canonical SMILES for 1-O-(4-butylnonyl) 17-O-(4-pentylnonyl) 9-[4-(dimethylamino)butyl]heptadecanedioate is CCCCCC(CCCC)CCCOC(=O)CCCCCCCC(CCCCCCCC(=O)OCCCC(CCCCC)CCCCC)CCCCN(C)C.
What is the InChIKey of 1-O-(4-butylnonyl) 17-O-(4-pentylnonyl) 9-[4-(dimethylamino)butyl]heptadecanedioate?
The InChIKey is VWNCTVODLQWATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H99NO4/c1-7-11-21-33-46(32-14-10-4)39-30-44-54-49(52)41-26-19-15-17-24-36-47(38-28-29-43-51(5)6)37-25-18-16-20-27-42-50(53)55-45-31-40-48(34-22-12-8-2)35-23-13-9-3/h46-48H,7-45H2,1-6H3.
What are the key properties of 1-O-(4-butylnonyl) 17-O-(4-pentylnonyl) 9-[4-(dimethylamino)butyl]heptadecanedioate?
1-O-(4-butylnonyl) 17-O-(4-pentylnonyl) 9-[4-(dimethylamino)butyl]heptadecanedioate has a molecular weight of 778.34 g/mol, XLogP of 15.61, 44 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(4-butylnonyl) 17-O-(4-pentylnonyl) 9-[4-(dimethylamino)butyl]heptadecanedioate is sourced from PubChem (CID 170101276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).