4-(dioctylamino)butan-1-ol;2-hexyldecyl formate;2-methyloctyl formate

C47H97NO5 — CID 176691345

IUPAC4-(dioctylamino)butan-1-ol;2-hexyldecyl formate;2-methyloctyl formate
SMILESCCCCCCC(C)COC=O.CCCCCCCCC(CCCCCC)COC=O.CCCCCCCCN(CCCCO)CCCCCCCC
InChIInChI=1S/C20H43NO.C17H34O2.C10H20O2/c1-3-5-7-9-11-13-17-21(19-15-16-20-22)18-14-12-10-8-6-4-2;1-3-5-7-9-10-12-14-17(15-19-16-18)13-11-8-6-4-2;1-3-4-5-6-7-10(2)8-12-9-11/h22H,3-20H2,1-2H3;16-17H,3-15H2,1-2H3;9-10H,3-8H2,1-2H3
InChIKeyUZYNMMZNFWRYTB-UHFFFAOYSA-N
MW756.29 g/mol
LogP14.04
Rot. Bonds41

About 4-(dioctylamino)butan-1-ol;2-hexyldecyl formate;2-methyloctyl formate

4-(dioctylamino)butan-1-ol;2-hexyldecyl formate;2-methyloctyl formate (PubChem CID 176691345) has the molecular formula C47H97NO5 and a molecular weight of 756.29 g/mol. Its IUPAC name is 4-(dioctylamino)butan-1-ol;2-hexyldecyl formate;2-methyloctyl formate.

Molecular Properties

Compound Name4-(dioctylamino)butan-1-ol;2-hexyldecyl formate;2-methyloctyl formate
PubChem CID176691345
Molecular FormulaC47H97NO5
Molecular Weight756.29 g/mol
Exact Mass755.74
IUPAC Name4-(dioctylamino)butan-1-ol;2-hexyldecyl formate;2-methyloctyl formate
SMILESCCCCCCC(C)COC=O.CCCCCCCCC(CCCCCC)COC=O.CCCCCCCCN(CCCCO)CCCCCCCC
InChIInChI=1S/C20H43NO.C17H34O2.C10H20O2/c1-3-5-7-9-11-13-17-21(19-15-16-20-22)18-14-12-10-8-6-4-2;1-3-5-7-9-10-12-14-17(15-19-16-18)13-11-8-6-4-2;1-3-4-5-6-7-10(2)8-12-9-11/h22H,3-20H2,1-2H3;16-17H,3-15H2,1-2H3;9-10H,3-8H2,1-2H3
InChIKeyUZYNMMZNFWRYTB-UHFFFAOYSA-N
XLogP14.04
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds41
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.29
LogP ≤ 514.04
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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Related Compounds

3-(diheptylamino)propan-1-ol;ethane;ethyl formate;nonane;2-octylundecyl formate;pentadecane
CID 169229322
butane;2-[butyl(heptyl)amino]ethanol;henicosan-10-yl formate;2-octylundecyl formate
CID 169229317
2-methyldecyl formate
CID 174806813
2-hexyldecyl 8-[[8-[(2S)-2-hexyldecoxy]-8-oxooctyl]-(4-hydroxybutyl)amino]octanoate
CID 170079830
2-octyldecyl 7-[[6-(2-hexyldodecoxy)-6-oxohexyl]-(4-hydroxybutyl)amino]heptanoate
CID 170023131
2-hexyldecyl 10-[decyl(4-hydroxybutyl)amino]decanoate
CID 163299444
2-hexyldecyl 10-[4-hydroxybutyl(10-oxodecyl)amino]decanoate
CID 166826125
6-[6-formyloxyhexyl(5-hydroxypentyl)amino]hexyl 2-hexyldecanoate
CID 171808087
formic acid;methanol;2-[8-octylhexadecyl(tetradecyl)amino]ethanol
CID 170755330
formic acid;N-methyl-N'-(8-methylhexadecyl)-N'-(8-octylhexadecyl)propane-1,3-diamine
CID 170756681
ethyl 5-[[5-(2-hexyldecoxy)-5-oxopentyl]-(4-hydroxybutyl)amino]pentanoate
CID 177063054
9-[heptyl(4-hydroxybutyl)amino]nonanal
CID 170023056

Frequently Asked Questions

What is the IUPAC name of 4-(dioctylamino)butan-1-ol;2-hexyldecyl formate;2-methyloctyl formate?
The IUPAC name of 4-(dioctylamino)butan-1-ol;2-hexyldecyl formate;2-methyloctyl formate (CID 176691345) is 4-(dioctylamino)butan-1-ol;2-hexyldecyl formate;2-methyloctyl formate.
What is the SMILES notation for 4-(dioctylamino)butan-1-ol;2-hexyldecyl formate;2-methyloctyl formate?
The canonical SMILES for 4-(dioctylamino)butan-1-ol;2-hexyldecyl formate;2-methyloctyl formate is CCCCCCC(C)COC=O.CCCCCCCCC(CCCCCC)COC=O.CCCCCCCCN(CCCCO)CCCCCCCC.
What is the InChIKey of 4-(dioctylamino)butan-1-ol;2-hexyldecyl formate;2-methyloctyl formate?
The InChIKey is UZYNMMZNFWRYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H43NO.C17H34O2.C10H20O2/c1-3-5-7-9-11-13-17-21(19-15-16-20-22)18-14-12-10-8-6-4-2;1-3-5-7-9-10-12-14-17(15-19-16-18)13-11-8-6-4-2;1-3-4-5-6-7-10(2)8-12-9-11/h22H,3-20H2,1-2H3;16-17H,3-15H2,1-2H3;9-10H,3-8H2,1-2H3.
What are the key properties of 4-(dioctylamino)butan-1-ol;2-hexyldecyl formate;2-methyloctyl formate?
4-(dioctylamino)butan-1-ol;2-hexyldecyl formate;2-methyloctyl formate has a molecular weight of 756.29 g/mol, XLogP of 14.04, 41 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dioctylamino)butan-1-ol;2-hexyldecyl formate;2-methyloctyl formate is sourced from PubChem (CID 176691345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).