2,3-dimethylbutane;heptadecan-9-yl formate;propane;undecan-3-yl 8-(octylamino)octanoate

C54H113NO4 — CID 155719741

IUPAC2,3-dimethylbutane;heptadecan-9-yl formate;propane;undecan-3-yl 8-(octylamino)octanoate
SMILESCC(C)C(C)C.CCC.CCCCCCCCC(CCCCCCCC)OC=O.CCCCCCCCNCCCCCCCC(=O)OC(CC)CCCCCCCC
InChIInChI=1S/C27H55NO2.C18H36O2.C6H14.C3H8/c1-4-7-9-11-14-18-22-26(6-3)30-27(29)23-19-15-13-17-21-25-28-24-20-16-12-10-8-5-2;1-3-5-7-9-11-13-15-18(20-17-19)16-14-12-10-8-6-4-2;1-5(2)6(3)4;1-3-2/h26,28H,4-25H2,1-3H3;17-18H,3-16H2,1-2H3;5-6H,1-4H3;3H2,1-2H3
InChIKeyGIVZCJZRJQHRIX-UHFFFAOYSA-N
MW840.50 g/mol
LogP18.09
Rot. Bonds41

About 2,3-dimethylbutane;heptadecan-9-yl formate;propane;undecan-3-yl 8-(octylamino)octanoate

2,3-dimethylbutane;heptadecan-9-yl formate;propane;undecan-3-yl 8-(octylamino)octanoate (PubChem CID 155719741) has the molecular formula C54H113NO4 and a molecular weight of 840.50 g/mol. Its IUPAC name is 2,3-dimethylbutane;heptadecan-9-yl formate;propane;undecan-3-yl 8-(octylamino)octanoate.

Molecular Properties

Compound Name2,3-dimethylbutane;heptadecan-9-yl formate;propane;undecan-3-yl 8-(octylamino)octanoate
PubChem CID155719741
Molecular FormulaC54H113NO4
Molecular Weight840.50 g/mol
Exact Mass839.87
IUPAC Name2,3-dimethylbutane;heptadecan-9-yl formate;propane;undecan-3-yl 8-(octylamino)octanoate
SMILESCC(C)C(C)C.CCC.CCCCCCCCC(CCCCCCCC)OC=O.CCCCCCCCNCCCCCCCC(=O)OC(CC)CCCCCCCC
InChIInChI=1S/C27H55NO2.C18H36O2.C6H14.C3H8/c1-4-7-9-11-14-18-22-26(6-3)30-27(29)23-19-15-13-17-21-25-28-24-20-16-12-10-8-5-2;1-3-5-7-9-11-13-15-18(20-17-19)16-14-12-10-8-6-4-2;1-5(2)6(3)4;1-3-2/h26,28H,4-25H2,1-3H3;17-18H,3-16H2,1-2H3;5-6H,1-4H3;3H2,1-2H3
InChIKeyGIVZCJZRJQHRIX-UHFFFAOYSA-N
XLogP18.09
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds41
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.50
LogP ≤ 518.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

octan-3-yl octanoate
CID 22035452
tetradecan-3-yl heptanoate
CID 146681550
octan-3-yl tetracosanoate
CID 87222171
undecan-3-yl nonanoate
CID 140749833
dodecan-3-yl pentadecanoate
CID 54131907
tridecan-7-yl 4-(5-pentyldecylamino)butanoate
CID 174176482
[(3S)-octan-3-yl] 16-methylheptadecanoate
CID 124579030
nonan-3-yl 7-acetamidoheptanoate
CID 154056930
octan-3-yl 18-oxooctadecanoate
CID 54280507
heptadecan-9-yl 8-[(6-nonoxy-6-oxohexyl)amino]octanoate
CID 146475325
diheptan-3-yl nonanedioate
CID 91752130
7-oxo-7-undecan-3-yloxyheptanoic acid
CID 164591298

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylbutane;heptadecan-9-yl formate;propane;undecan-3-yl 8-(octylamino)octanoate?
The IUPAC name of 2,3-dimethylbutane;heptadecan-9-yl formate;propane;undecan-3-yl 8-(octylamino)octanoate (CID 155719741) is 2,3-dimethylbutane;heptadecan-9-yl formate;propane;undecan-3-yl 8-(octylamino)octanoate.
What is the SMILES notation for 2,3-dimethylbutane;heptadecan-9-yl formate;propane;undecan-3-yl 8-(octylamino)octanoate?
The canonical SMILES for 2,3-dimethylbutane;heptadecan-9-yl formate;propane;undecan-3-yl 8-(octylamino)octanoate is CC(C)C(C)C.CCC.CCCCCCCCC(CCCCCCCC)OC=O.CCCCCCCCNCCCCCCCC(=O)OC(CC)CCCCCCCC.
What is the InChIKey of 2,3-dimethylbutane;heptadecan-9-yl formate;propane;undecan-3-yl 8-(octylamino)octanoate?
The InChIKey is GIVZCJZRJQHRIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H55NO2.C18H36O2.C6H14.C3H8/c1-4-7-9-11-14-18-22-26(6-3)30-27(29)23-19-15-13-17-21-25-28-24-20-16-12-10-8-5-2;1-3-5-7-9-11-13-15-18(20-17-19)16-14-12-10-8-6-4-2;1-5(2)6(3)4;1-3-2/h26,28H,4-25H2,1-3H3;17-18H,3-16H2,1-2H3;5-6H,1-4H3;3H2,1-2H3.
What are the key properties of 2,3-dimethylbutane;heptadecan-9-yl formate;propane;undecan-3-yl 8-(octylamino)octanoate?
2,3-dimethylbutane;heptadecan-9-yl formate;propane;undecan-3-yl 8-(octylamino)octanoate has a molecular weight of 840.50 g/mol, XLogP of 18.09, 41 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylbutane;heptadecan-9-yl formate;propane;undecan-3-yl 8-(octylamino)octanoate is sourced from PubChem (CID 155719741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).