2-[2-(dimethylamino)ethoxy]-2-tridecyl-1,3-dioxan-5-one

C21H41NO4 — CID 68852721

IUPAC2-[2-(dimethylamino)ethoxy]-2-tridecyl-1,3-dioxan-5-one
SMILESCCCCCCCCCCCCCC1(OCCN(C)C)OCC(=O)CO1
InChIInChI=1S/C21H41NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-21(24-17-16-22(2)3)25-18-20(23)19-26-21/h4-19H2,1-3H3
InChIKeyZJPSQTOWERAKKH-UHFFFAOYSA-N
MW371.56 g/mol
LogP4.54
Rot. Bonds16

About 2-[2-(dimethylamino)ethoxy]-2-tridecyl-1,3-dioxan-5-one

2-[2-(dimethylamino)ethoxy]-2-tridecyl-1,3-dioxan-5-one (PubChem CID 68852721) has the molecular formula C21H41NO4 and a molecular weight of 371.56 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethoxy]-2-tridecyl-1,3-dioxan-5-one.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethoxy]-2-tridecyl-1,3-dioxan-5-one
PubChem CID68852721
Molecular FormulaC21H41NO4
Molecular Weight371.56 g/mol
Exact Mass371.30
IUPAC Name2-[2-(dimethylamino)ethoxy]-2-tridecyl-1,3-dioxan-5-one
SMILESCCCCCCCCCCCCCC1(OCCN(C)C)OCC(=O)CO1
InChIInChI=1S/C21H41NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-21(24-17-16-22(2)3)25-18-20(23)19-26-21/h4-19H2,1-3H3
InChIKeyZJPSQTOWERAKKH-UHFFFAOYSA-N
XLogP4.54
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.56
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-decoxy-2-tridecyl-1,3-dioxan-5-one
CID 68854407
2-heptadecyl-2-propan-2-yloxy-1,3-dioxan-5-one
CID 68968818
2-(dimethylamino)ethyl ditetradecyl phosphate
CID 170237074
2-(dimethylamino)ethyl hexadecyl carbonate
CID 71418420
2-(dimethylamino)ethoxy-dodecoxy-oxophosphanium
CID 169075510
N,N-dimethyldecan-1-amine;ruthenium
CID 158300226
2-(dimethylamino)ethyl hexadecyl carbonate;hydrochloride
CID 71418419
2-(3-pentyldioxiran-3-yl)oxyethanol
CID 88713180
N,N-dimethyloctan-1-amine
CID 161279104
N,N-dimethylnonadecan-1-amine
CID 546994
2-dodecoxy-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-dioxan-5-one
CID 68852515
2-heptyl-2-octyl-1,3-dioxolane
CID 89440490

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethoxy]-2-tridecyl-1,3-dioxan-5-one?
The IUPAC name of 2-[2-(dimethylamino)ethoxy]-2-tridecyl-1,3-dioxan-5-one (CID 68852721) is 2-[2-(dimethylamino)ethoxy]-2-tridecyl-1,3-dioxan-5-one.
What is the SMILES notation for 2-[2-(dimethylamino)ethoxy]-2-tridecyl-1,3-dioxan-5-one?
The canonical SMILES for 2-[2-(dimethylamino)ethoxy]-2-tridecyl-1,3-dioxan-5-one is CCCCCCCCCCCCCC1(OCCN(C)C)OCC(=O)CO1.
What is the InChIKey of 2-[2-(dimethylamino)ethoxy]-2-tridecyl-1,3-dioxan-5-one?
The InChIKey is ZJPSQTOWERAKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-21(24-17-16-22(2)3)25-18-20(23)19-26-21/h4-19H2,1-3H3.
What are the key properties of 2-[2-(dimethylamino)ethoxy]-2-tridecyl-1,3-dioxan-5-one?
2-[2-(dimethylamino)ethoxy]-2-tridecyl-1,3-dioxan-5-one has a molecular weight of 371.56 g/mol, XLogP of 4.54, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethoxy]-2-tridecyl-1,3-dioxan-5-one is sourced from PubChem (CID 68852721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).