butane;ethane;7-methoxytetradecane;propane;undecyl 6-(8-oxooctylamino)hexanoate

C57H129NO4 — CID 168894548

IUPACbutane;ethane;7-methoxytetradecane;propane;undecyl 6-(8-oxooctylamino)hexanoate
SMILESCC.CC.CC.CC.CC.CCC.CCCC.CCCCCCCC(CCCCCC)OC.CCCCCCCCCCCOC(=O)CCCCCNCCCCCCCC=O
InChIInChI=1S/C25H49NO3.C15H32O.C4H10.C3H8.5C2H6/c1-2-3-4-5-6-7-10-13-19-24-29-25(28)20-15-14-17-22-26-21-16-11-8-9-12-18-23-27;1-4-6-8-10-12-14-15(16-3)13-11-9-7-5-2;1-3-4-2;1-3-2;5*1-2/h23,26H,2-22,24H2,1H3;15H,4-14H2,1-3H3;3-4H2,1-2H3;3H2,1-2H3;5*1-2H3
InChIKeyJQQSFNPDBMBLCD-UHFFFAOYSA-N
MW892.66 g/mol
LogP20.44
Rot. Bonds37

About butane;ethane;7-methoxytetradecane;propane;undecyl 6-(8-oxooctylamino)hexanoate

butane;ethane;7-methoxytetradecane;propane;undecyl 6-(8-oxooctylamino)hexanoate (PubChem CID 168894548) has the molecular formula C57H129NO4 and a molecular weight of 892.66 g/mol. Its IUPAC name is butane;ethane;7-methoxytetradecane;propane;undecyl 6-(8-oxooctylamino)hexanoate.

Molecular Properties

Compound Namebutane;ethane;7-methoxytetradecane;propane;undecyl 6-(8-oxooctylamino)hexanoate
PubChem CID168894548
Molecular FormulaC57H129NO4
Molecular Weight892.66 g/mol
Exact Mass891.99
IUPAC Namebutane;ethane;7-methoxytetradecane;propane;undecyl 6-(8-oxooctylamino)hexanoate
SMILESCC.CC.CC.CC.CC.CCC.CCCC.CCCCCCCC(CCCCCC)OC.CCCCCCCCCCCOC(=O)CCCCCNCCCCCCCC=O
InChIInChI=1S/C25H49NO3.C15H32O.C4H10.C3H8.5C2H6/c1-2-3-4-5-6-7-10-13-19-24-29-25(28)20-15-14-17-22-26-21-16-11-8-9-12-18-23-27;1-4-6-8-10-12-14-15(16-3)13-11-9-7-5-2;1-3-4-2;1-3-2;5*1-2/h23,26H,2-22,24H2,1H3;15H,4-14H2,1-3H3;3-4H2,1-2H3;3H2,1-2H3;5*1-2H3
InChIKeyJQQSFNPDBMBLCD-UHFFFAOYSA-N
XLogP20.44
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds37
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500892.66
LogP ≤ 520.44
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'}

Analyze butane;ethane;7-methoxytetradecane;propane;undecyl 6-(8-oxooctylamino)hexanoate with MolForge

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Related Compounds

6-(2-methoxyethyl)undecane;3-pentyloctyl 8-(8-oxooctylamino)octanoate
CID 168924757
heptadecan-9-yl 8-[(6-nonoxy-6-oxohexyl)amino]octanoate
CID 146475325
dodecyl tridecanoate;N-octyloctan-1-amine
CID 88604290
nonyl 4-(nonylamino)butanoate
CID 142432007
ethane;formic acid;8-(hexadecylamino)octanal;9-methoxyheptadecane;pentan-1-amine
CID 168891923
nonyl 4-[8-(2-octyldecoxy)octylamino]butanoate
CID 153367784
heptadecan-9-yl 6-[3-[2-hydroxyethyl-(4-oxo-4-undecoxybutyl)amino]propylamino]hexanoate
CID 177094266
3-(3-octadec-9-enoyloxypropylamino)propyl octadec-9-enoate
CID 123167253
5-oxopentyl pentanoate
CID 172587572
8-[8-(4-pentylnonanoyloxy)octylamino]octyl 4-pentylnonanoate
CID 168892165
2-[[(Z)-octadec-9-enyl]amino]ethyl (Z)-octadec-9-enoate
CID 169290665
nonyl 5-[2-hydroxyethyl(6-oxohexyl)amino]pentanoate
CID 169189887

Frequently Asked Questions

What is the IUPAC name of butane;ethane;7-methoxytetradecane;propane;undecyl 6-(8-oxooctylamino)hexanoate?
The IUPAC name of butane;ethane;7-methoxytetradecane;propane;undecyl 6-(8-oxooctylamino)hexanoate (CID 168894548) is butane;ethane;7-methoxytetradecane;propane;undecyl 6-(8-oxooctylamino)hexanoate.
What is the SMILES notation for butane;ethane;7-methoxytetradecane;propane;undecyl 6-(8-oxooctylamino)hexanoate?
The canonical SMILES for butane;ethane;7-methoxytetradecane;propane;undecyl 6-(8-oxooctylamino)hexanoate is CC.CC.CC.CC.CC.CCC.CCCC.CCCCCCCC(CCCCCC)OC.CCCCCCCCCCCOC(=O)CCCCCNCCCCCCCC=O.
What is the InChIKey of butane;ethane;7-methoxytetradecane;propane;undecyl 6-(8-oxooctylamino)hexanoate?
The InChIKey is JQQSFNPDBMBLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H49NO3.C15H32O.C4H10.C3H8.5C2H6/c1-2-3-4-5-6-7-10-13-19-24-29-25(28)20-15-14-17-22-26-21-16-11-8-9-12-18-23-27;1-4-6-8-10-12-14-15(16-3)13-11-9-7-5-2;1-3-4-2;1-3-2;5*1-2/h23,26H,2-22,24H2,1H3;15H,4-14H2,1-3H3;3-4H2,1-2H3;3H2,1-2H3;5*1-2H3.
What are the key properties of butane;ethane;7-methoxytetradecane;propane;undecyl 6-(8-oxooctylamino)hexanoate?
butane;ethane;7-methoxytetradecane;propane;undecyl 6-(8-oxooctylamino)hexanoate has a molecular weight of 892.66 g/mol, XLogP of 20.44, 37 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butane;ethane;7-methoxytetradecane;propane;undecyl 6-(8-oxooctylamino)hexanoate is sourced from PubChem (CID 168894548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).