3-(diheptylamino)propan-1-ol;ethane;ethyl formate;nonane;2-octylundecyl formate;pentadecane

C66H141NO5 — CID 169229322

IUPAC3-(diheptylamino)propan-1-ol;ethane;ethyl formate;nonane;2-octylundecyl formate;pentadecane
SMILESCC.CCCCCCCCC.CCCCCCCCCC(CCCCCCCC)COC=O.CCCCCCCCCCCCCCC.CCCCCCCN(CCCO)CCCCCCC.CCOC=O
InChIInChI=1S/C20H40O2.C17H37NO.C15H32.C9H20.C3H6O2.C2H6/c1-3-5-7-9-11-13-15-17-20(18-22-19-21)16-14-12-10-8-6-4-2;1-3-5-7-9-11-14-18(16-13-17-19)15-12-10-8-6-4-2;1-3-5-7-9-11-13-15-14-12-10-8-6-4-2;1-3-5-7-9-8-6-4-2;1-2-5-3-4;1-2/h19-20H,3-18H2,1-2H3;19H,3-17H2,1-2H3;3-15H2,1-2H3;3-9H2,1-2H3;3H,2H2,1H3;1-2H3
InChIKeyRQAKSBBXCGBRFM-UHFFFAOYSA-N
MW1028.86 g/mol
LogP22.34
Rot. Bonds53

About 3-(diheptylamino)propan-1-ol;ethane;ethyl formate;nonane;2-octylundecyl formate;pentadecane

3-(diheptylamino)propan-1-ol;ethane;ethyl formate;nonane;2-octylundecyl formate;pentadecane (PubChem CID 169229322) has the molecular formula C66H141NO5 and a molecular weight of 1028.86 g/mol. Its IUPAC name is 3-(diheptylamino)propan-1-ol;ethane;ethyl formate;nonane;2-octylundecyl formate;pentadecane.

Molecular Properties

Compound Name3-(diheptylamino)propan-1-ol;ethane;ethyl formate;nonane;2-octylundecyl formate;pentadecane
PubChem CID169229322
Molecular FormulaC66H141NO5
Molecular Weight1028.86 g/mol
Exact Mass1028.08
IUPAC Name3-(diheptylamino)propan-1-ol;ethane;ethyl formate;nonane;2-octylundecyl formate;pentadecane
SMILESCC.CCCCCCCCC.CCCCCCCCCC(CCCCCCCC)COC=O.CCCCCCCCCCCCCCC.CCCCCCCN(CCCO)CCCCCCC.CCOC=O
InChIInChI=1S/C20H40O2.C17H37NO.C15H32.C9H20.C3H6O2.C2H6/c1-3-5-7-9-11-13-15-17-20(18-22-19-21)16-14-12-10-8-6-4-2;1-3-5-7-9-11-14-18(16-13-17-19)15-12-10-8-6-4-2;1-3-5-7-9-11-13-15-14-12-10-8-6-4-2;1-3-5-7-9-8-6-4-2;1-2-5-3-4;1-2/h19-20H,3-18H2,1-2H3;19H,3-17H2,1-2H3;3-15H2,1-2H3;3-9H2,1-2H3;3H,2H2,1H3;1-2H3
InChIKeyRQAKSBBXCGBRFM-UHFFFAOYSA-N
XLogP22.34
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds53
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001028.86
LogP ≤ 522.34
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

4-(dioctylamino)butan-1-ol;2-hexyldecyl formate;2-methyloctyl formate
CID 176691345
butane;2-[butyl(heptyl)amino]ethanol;henicosan-10-yl formate;2-octylundecyl formate
CID 169229317
formic acid;methanol;2-[8-octylhexadecyl(tetradecyl)amino]ethanol
CID 170755330
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 8-[[8-[(2S)-2-hexyldecoxy]-8-oxooctyl]-(4-hydroxybutyl)amino]octanoate
CID 170079830
ethyl 5-[[5-(2-hexyldecoxy)-5-oxopentyl]-(4-hydroxybutyl)amino]pentanoate
CID 177063054
2-hexyldecyl 10-[4-hydroxybutyl(10-oxodecyl)amino]decanoate
CID 166826125
2-[octyl(10-pentylpentadecyl)amino]ethanol
CID 170755084
2-pentyldodecyl 4-[3-hydroxypropyl(propyl)amino]butanoate
CID 168878528
N-butyl-N-undecan-5-ylnonanamide;hexane;2-hexyldecyl formate
CID 157043286
6-[6-formyloxyhexyl(5-hydroxypentyl)amino]hexyl 2-hexyldecanoate
CID 171808087

Frequently Asked Questions

What is the IUPAC name of 3-(diheptylamino)propan-1-ol;ethane;ethyl formate;nonane;2-octylundecyl formate;pentadecane?
The IUPAC name of 3-(diheptylamino)propan-1-ol;ethane;ethyl formate;nonane;2-octylundecyl formate;pentadecane (CID 169229322) is 3-(diheptylamino)propan-1-ol;ethane;ethyl formate;nonane;2-octylundecyl formate;pentadecane.
What is the SMILES notation for 3-(diheptylamino)propan-1-ol;ethane;ethyl formate;nonane;2-octylundecyl formate;pentadecane?
The canonical SMILES for 3-(diheptylamino)propan-1-ol;ethane;ethyl formate;nonane;2-octylundecyl formate;pentadecane is CC.CCCCCCCCC.CCCCCCCCCC(CCCCCCCC)COC=O.CCCCCCCCCCCCCCC.CCCCCCCN(CCCO)CCCCCCC.CCOC=O.
What is the InChIKey of 3-(diheptylamino)propan-1-ol;ethane;ethyl formate;nonane;2-octylundecyl formate;pentadecane?
The InChIKey is RQAKSBBXCGBRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O2.C17H37NO.C15H32.C9H20.C3H6O2.C2H6/c1-3-5-7-9-11-13-15-17-20(18-22-19-21)16-14-12-10-8-6-4-2;1-3-5-7-9-11-14-18(16-13-17-19)15-12-10-8-6-4-2;1-3-5-7-9-11-13-15-14-12-10-8-6-4-2;1-3-5-7-9-8-6-4-2;1-2-5-3-4;1-2/h19-20H,3-18H2,1-2H3;19H,3-17H2,1-2H3;3-15H2,1-2H3;3-9H2,1-2H3;3H,2H2,1H3;1-2H3.
What are the key properties of 3-(diheptylamino)propan-1-ol;ethane;ethyl formate;nonane;2-octylundecyl formate;pentadecane?
3-(diheptylamino)propan-1-ol;ethane;ethyl formate;nonane;2-octylundecyl formate;pentadecane has a molecular weight of 1028.86 g/mol, XLogP of 22.34, 53 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diheptylamino)propan-1-ol;ethane;ethyl formate;nonane;2-octylundecyl formate;pentadecane is sourced from PubChem (CID 169229322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).