butane;2-[butyl(heptyl)amino]ethanol;henicosan-10-yl formate;2-octylundecyl formate

C59H123NO5 — CID 169229317

IUPACbutane;2-[butyl(heptyl)amino]ethanol;henicosan-10-yl formate;2-octylundecyl formate
SMILESCCCC.CCCCCCCCCC(CCCCCCCC)COC=O.CCCCCCCCCCCC(CCCCCCCCC)OC=O.CCCCCCCN(CCO)CCCC
InChIInChI=1S/C22H44O2.C20H40O2.C13H29NO.C4H10/c1-3-5-7-9-11-12-14-16-18-20-22(24-21-23)19-17-15-13-10-8-6-4-2;1-3-5-7-9-11-13-15-17-20(18-22-19-21)16-14-12-10-8-6-4-2;1-3-5-7-8-9-11-14(12-13-15)10-6-4-2;1-3-4-2/h21-22H,3-20H2,1-2H3;19-20H,3-18H2,1-2H3;15H,3-13H2,1-2H3;3-4H2,1-2H3
InChIKeyGLWYNJIUBLKBEW-UHFFFAOYSA-N
MW926.63 g/mol
LogP19.11
Rot. Bonds50

About butane;2-[butyl(heptyl)amino]ethanol;henicosan-10-yl formate;2-octylundecyl formate

butane;2-[butyl(heptyl)amino]ethanol;henicosan-10-yl formate;2-octylundecyl formate (PubChem CID 169229317) has the molecular formula C59H123NO5 and a molecular weight of 926.63 g/mol. Its IUPAC name is butane;2-[butyl(heptyl)amino]ethanol;henicosan-10-yl formate;2-octylundecyl formate.

Molecular Properties

Compound Namebutane;2-[butyl(heptyl)amino]ethanol;henicosan-10-yl formate;2-octylundecyl formate
PubChem CID169229317
Molecular FormulaC59H123NO5
Molecular Weight926.63 g/mol
Exact Mass925.94
IUPAC Namebutane;2-[butyl(heptyl)amino]ethanol;henicosan-10-yl formate;2-octylundecyl formate
SMILESCCCC.CCCCCCCCCC(CCCCCCCC)COC=O.CCCCCCCCCCCC(CCCCCCCCC)OC=O.CCCCCCCN(CCO)CCCC
InChIInChI=1S/C22H44O2.C20H40O2.C13H29NO.C4H10/c1-3-5-7-9-11-12-14-16-18-20-22(24-21-23)19-17-15-13-10-8-6-4-2;1-3-5-7-9-11-13-15-17-20(18-22-19-21)16-14-12-10-8-6-4-2;1-3-5-7-8-9-11-14(12-13-15)10-6-4-2;1-3-4-2/h21-22H,3-20H2,1-2H3;19-20H,3-18H2,1-2H3;15H,3-13H2,1-2H3;3-4H2,1-2H3
InChIKeyGLWYNJIUBLKBEW-UHFFFAOYSA-N
XLogP19.11
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds50
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500926.63
LogP ≤ 519.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

3-(diheptylamino)propan-1-ol;ethane;ethyl formate;nonane;2-octylundecyl formate;pentadecane
CID 169229322
4-(dioctylamino)butan-1-ol;2-hexyldecyl formate;2-methyloctyl formate
CID 176691345
heptadecan-9-yl formate;heptyl 10-[2-hydroxyethyl(octyl)amino]decanoate
CID 142497720
formic acid;methanol;2-[8-octylhexadecyl(tetradecyl)amino]ethanol
CID 170755330
2-[octyl(10-pentylpentadecyl)amino]ethanol
CID 170755084
2-[4-dodecylhexadecyl(tetradecyl)amino]ethanol
CID 166893886
octadecan-8-yl formate
CID 171797323
hexatriacontan-18-yl formate
CID 144696165
2-hexyldecyl 6-[[6-(2-hexyldecoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate
CID 122666789
2-hexyldecyl 8-[2-hydroxyethyl(8-oxooctyl)amino]octanoate
CID 176916994
heptadecan-9-yl formate;N-methoxy-N',N'-dioctylbutane-1,4-diamine;nonyl formate
CID 153333326
formic acid;8-[2-hydroxyethyl(9-methyltetradecyl)amino]octanal;9-methoxyheptadecane
CID 170754942

Frequently Asked Questions

What is the IUPAC name of butane;2-[butyl(heptyl)amino]ethanol;henicosan-10-yl formate;2-octylundecyl formate?
The IUPAC name of butane;2-[butyl(heptyl)amino]ethanol;henicosan-10-yl formate;2-octylundecyl formate (CID 169229317) is butane;2-[butyl(heptyl)amino]ethanol;henicosan-10-yl formate;2-octylundecyl formate.
What is the SMILES notation for butane;2-[butyl(heptyl)amino]ethanol;henicosan-10-yl formate;2-octylundecyl formate?
The canonical SMILES for butane;2-[butyl(heptyl)amino]ethanol;henicosan-10-yl formate;2-octylundecyl formate is CCCC.CCCCCCCCCC(CCCCCCCC)COC=O.CCCCCCCCCCCC(CCCCCCCCC)OC=O.CCCCCCCN(CCO)CCCC.
What is the InChIKey of butane;2-[butyl(heptyl)amino]ethanol;henicosan-10-yl formate;2-octylundecyl formate?
The InChIKey is GLWYNJIUBLKBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O2.C20H40O2.C13H29NO.C4H10/c1-3-5-7-9-11-12-14-16-18-20-22(24-21-23)19-17-15-13-10-8-6-4-2;1-3-5-7-9-11-13-15-17-20(18-22-19-21)16-14-12-10-8-6-4-2;1-3-5-7-8-9-11-14(12-13-15)10-6-4-2;1-3-4-2/h21-22H,3-20H2,1-2H3;19-20H,3-18H2,1-2H3;15H,3-13H2,1-2H3;3-4H2,1-2H3.
What are the key properties of butane;2-[butyl(heptyl)amino]ethanol;henicosan-10-yl formate;2-octylundecyl formate?
butane;2-[butyl(heptyl)amino]ethanol;henicosan-10-yl formate;2-octylundecyl formate has a molecular weight of 926.63 g/mol, XLogP of 19.11, 50 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butane;2-[butyl(heptyl)amino]ethanol;henicosan-10-yl formate;2-octylundecyl formate is sourced from PubChem (CID 169229317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).