1-(3-heptyl-2-methyldodecan-2-yl)oxy-1-(methylamino)ethanol

C23H49NO2 — CID 166654111

IUPAC1-(3-heptyl-2-methyldodecan-2-yl)oxy-1-(methylamino)ethanol
SMILESCCCCCCCCCC(CCCCCCC)C(C)(C)OC(C)(O)NC
InChIInChI=1S/C23H49NO2/c1-7-9-11-13-14-16-18-20-21(19-17-15-12-10-8-2)22(3,4)26-23(5,25)24-6/h21,24-25H,7-20H2,1-6H3
InChIKeyKAVJYEVXSHJGPX-UHFFFAOYSA-N
MW371.65 g/mol
LogP6.78
Rot. Bonds18

About 1-(3-heptyl-2-methyldodecan-2-yl)oxy-1-(methylamino)ethanol

1-(3-heptyl-2-methyldodecan-2-yl)oxy-1-(methylamino)ethanol (PubChem CID 166654111) has the molecular formula C23H49NO2 and a molecular weight of 371.65 g/mol. Its IUPAC name is 1-(3-heptyl-2-methyldodecan-2-yl)oxy-1-(methylamino)ethanol.

Molecular Properties

Compound Name1-(3-heptyl-2-methyldodecan-2-yl)oxy-1-(methylamino)ethanol
PubChem CID166654111
Molecular FormulaC23H49NO2
Molecular Weight371.65 g/mol
Exact Mass371.38
IUPAC Name1-(3-heptyl-2-methyldodecan-2-yl)oxy-1-(methylamino)ethanol
SMILESCCCCCCCCCC(CCCCCCC)C(C)(C)OC(C)(O)NC
InChIInChI=1S/C23H49NO2/c1-7-9-11-13-14-16-18-20-21(19-17-15-12-10-8-2)22(3,4)26-23(5,25)24-6/h21,24-25H,7-20H2,1-6H3
InChIKeyKAVJYEVXSHJGPX-UHFFFAOYSA-N
XLogP6.78
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.65
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2-methyl-3-octylundecan-2-yl)oxyalumane
CID 173044402
3-ethyl-2-methylundecan-2-ol
CID 91236413
(2R)-3-hexyl-2-methyldecane-1,2-diol
CID 135254378
2-hexyl-3-methylbutane-1,3-diol
CID 174875016
9-tert-butylhenicosane
CID 150708915
2-(methylamino)-4-octadecyldocosan-2-ol
CID 175450823
1,1-diethoxy-2-(3-sulfanylpropyl)decan-1-ol
CID 150178419
3-ethyl-4-pentyldodecan-3-ol
CID 91804160
5-[tris[(2-methylpropan-2-yl)oxy]methyl]tridecane
CID 150125068
methyl 3-decyl-2,2-dimethyltridecanoate
CID 175420774
4-heptyl-2-methyl-3-propan-2-yldocosan-3-ol
CID 150620185
2-(2,3-dimethyldecan-2-yloxy)-2,3-dimethyldecane
CID 18444100

Frequently Asked Questions

What is the IUPAC name of 1-(3-heptyl-2-methyldodecan-2-yl)oxy-1-(methylamino)ethanol?
The IUPAC name of 1-(3-heptyl-2-methyldodecan-2-yl)oxy-1-(methylamino)ethanol (CID 166654111) is 1-(3-heptyl-2-methyldodecan-2-yl)oxy-1-(methylamino)ethanol.
What is the SMILES notation for 1-(3-heptyl-2-methyldodecan-2-yl)oxy-1-(methylamino)ethanol?
The canonical SMILES for 1-(3-heptyl-2-methyldodecan-2-yl)oxy-1-(methylamino)ethanol is CCCCCCCCCC(CCCCCCC)C(C)(C)OC(C)(O)NC.
What is the InChIKey of 1-(3-heptyl-2-methyldodecan-2-yl)oxy-1-(methylamino)ethanol?
The InChIKey is KAVJYEVXSHJGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H49NO2/c1-7-9-11-13-14-16-18-20-21(19-17-15-12-10-8-2)22(3,4)26-23(5,25)24-6/h21,24-25H,7-20H2,1-6H3.
What are the key properties of 1-(3-heptyl-2-methyldodecan-2-yl)oxy-1-(methylamino)ethanol?
1-(3-heptyl-2-methyldodecan-2-yl)oxy-1-(methylamino)ethanol has a molecular weight of 371.65 g/mol, XLogP of 6.78, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-heptyl-2-methyldodecan-2-yl)oxy-1-(methylamino)ethanol is sourced from PubChem (CID 166654111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).