nonadecan-10-yl 4-(diethylamino)butanoate;bis(3-pentyloctyl formate)

C55H111NO6 — CID 144641560

IUPACnonadecan-10-yl 4-(diethylamino)butanoate;bis(3-pentyloctyl formate)
SMILESCCCCCC(CCCCC)CCOC=O.CCCCCC(CCCCC)CCOC=O.CCCCCCCCCC(CCCCCCCCC)OC(=O)CCCN(CC)CC
InChIInChI=1S/C27H55NO2.2C14H28O2/c1-5-9-11-13-15-17-19-22-26(23-20-18-16-14-12-10-6-2)30-27(29)24-21-25-28(7-3)8-4;2*1-3-5-7-9-14(10-8-6-4-2)11-12-16-13-15/h26H,5-25H2,1-4H3;2*13-14H,3-12H2,1-2H3
InChIKeyWJBRVZVOCMWJJK-UHFFFAOYSA-N
MW882.49 g/mol
LogP16.95
Rot. Bonds47

About nonadecan-10-yl 4-(diethylamino)butanoate;bis(3-pentyloctyl formate)

nonadecan-10-yl 4-(diethylamino)butanoate;bis(3-pentyloctyl formate) (PubChem CID 144641560) has the molecular formula C55H111NO6 and a molecular weight of 882.49 g/mol. Its IUPAC name is nonadecan-10-yl 4-(diethylamino)butanoate;bis(3-pentyloctyl formate).

Molecular Properties

Compound Namenonadecan-10-yl 4-(diethylamino)butanoate;bis(3-pentyloctyl formate)
PubChem CID144641560
Molecular FormulaC55H111NO6
Molecular Weight882.49 g/mol
Exact Mass881.84
IUPAC Namenonadecan-10-yl 4-(diethylamino)butanoate;bis(3-pentyloctyl formate)
SMILESCCCCCC(CCCCC)CCOC=O.CCCCCC(CCCCC)CCOC=O.CCCCCCCCCC(CCCCCCCCC)OC(=O)CCCN(CC)CC
InChIInChI=1S/C27H55NO2.2C14H28O2/c1-5-9-11-13-15-17-19-22-26(23-20-18-16-14-12-10-6-2)30-27(29)24-21-25-28(7-3)8-4;2*1-3-5-7-9-14(10-8-6-4-2)11-12-16-13-15/h26H,5-25H2,1-4H3;2*13-14H,3-12H2,1-2H3
InChIKeyWJBRVZVOCMWJJK-UHFFFAOYSA-N
XLogP16.95
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds47
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.49
LogP ≤ 516.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[6-(diethylamino)hexanoyloxy]pentadecyl 7-octanoyloxy-6-(octanoyloxymethyl)heptanoate
CID 153284652
3-octylundecyl 7-[4-(dimethylamino)butanoyloxy]tetradecanoate
CID 166117799
5-[ethyl(5-pentadecan-7-yloxycarbonyloxypentyl)amino]pentyl formate
CID 170224824
heptadecan-9-yl 8-[ethyl(5-nonoxycarbonyloxypentyl)amino]octanoate
CID 170382924
tridecan-7-yl 4-(5-pentyldecylamino)butanoate
CID 174176482
heptatriacontan-19-yl 4-(dimethylamino)butanoate
CID 56652029
hentriacontan-16-yl 4-(dimethylamino)butanoate
CID 144641377
ethane;ethanol;undecyl 8-[ethyl-(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate
CID 155720658
4-octyldodecyl 6-[4-(dimethylamino)butanoyloxy]tridecanoate
CID 166117792
dodecan-6-yl 8-[[4-(methoxyamino)-4-oxobutyl]-pentadecylamino]octanoate;formic acid
CID 155720008
3-butylheptyl 8-[[8-(3-butylheptoxy)-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate;3-butylheptyl 8-[2-hydroxyethyl-(8-oxo-8-undecan-6-yloxyoctyl)amino]octanoate;3-propylhexyl 8-[2-hydroxyethyl-(8-oxo-8-tridecan-7-yloxyoctyl)amino]octanoate;3-propylhexyl 8-[2-hydroxyethyl-(8-oxo-8-undecan-6-yloxyoctyl)amino]octanoate
CID 158834945
heptadecan-9-yl hexanoate
CID 163299458

Frequently Asked Questions

What is the IUPAC name of nonadecan-10-yl 4-(diethylamino)butanoate;bis(3-pentyloctyl formate)?
The IUPAC name of nonadecan-10-yl 4-(diethylamino)butanoate;bis(3-pentyloctyl formate) (CID 144641560) is nonadecan-10-yl 4-(diethylamino)butanoate;bis(3-pentyloctyl formate).
What is the SMILES notation for nonadecan-10-yl 4-(diethylamino)butanoate;bis(3-pentyloctyl formate)?
The canonical SMILES for nonadecan-10-yl 4-(diethylamino)butanoate;bis(3-pentyloctyl formate) is CCCCCC(CCCCC)CCOC=O.CCCCCC(CCCCC)CCOC=O.CCCCCCCCCC(CCCCCCCCC)OC(=O)CCCN(CC)CC.
What is the InChIKey of nonadecan-10-yl 4-(diethylamino)butanoate;bis(3-pentyloctyl formate)?
The InChIKey is WJBRVZVOCMWJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H55NO2.2C14H28O2/c1-5-9-11-13-15-17-19-22-26(23-20-18-16-14-12-10-6-2)30-27(29)24-21-25-28(7-3)8-4;2*1-3-5-7-9-14(10-8-6-4-2)11-12-16-13-15/h26H,5-25H2,1-4H3;2*13-14H,3-12H2,1-2H3.
What are the key properties of nonadecan-10-yl 4-(diethylamino)butanoate;bis(3-pentyloctyl formate)?
nonadecan-10-yl 4-(diethylamino)butanoate;bis(3-pentyloctyl formate) has a molecular weight of 882.49 g/mol, XLogP of 16.95, 47 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for nonadecan-10-yl 4-(diethylamino)butanoate;bis(3-pentyloctyl formate) is sourced from PubChem (CID 144641560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).