tridecyl 2-[2-(2-acetylphenoxy)-2-oxoethoxy]acetate

C25H38O6 — CID 91710435

IUPACtridecyl 2-[2-(2-acetylphenoxy)-2-oxoethoxy]acetate
SMILESCCCCCCCCCCCCCOC(=O)COCC(=O)Oc1ccccc1C(C)=O
InChIInChI=1S/C25H38O6/c1-3-4-5-6-7-8-9-10-11-12-15-18-30-24(27)19-29-20-25(28)31-23-17-14-13-16-22(23)21(2)26/h13-14,16-17H,3-12,15,18-20H2,1-2H3
InChIKeySAOGDLDPBDVTHL-UHFFFAOYSA-N
MW434.57 g/mol
LogP5.67
Rot. Bonds18

About tridecyl 2-[2-(2-acetylphenoxy)-2-oxoethoxy]acetate

tridecyl 2-[2-(2-acetylphenoxy)-2-oxoethoxy]acetate (PubChem CID 91710435) has the molecular formula C25H38O6 and a molecular weight of 434.57 g/mol. Its IUPAC name is tridecyl 2-[2-(2-acetylphenoxy)-2-oxoethoxy]acetate.

Molecular Properties

Compound Nametridecyl 2-[2-(2-acetylphenoxy)-2-oxoethoxy]acetate
PubChem CID91710435
Molecular FormulaC25H38O6
Molecular Weight434.57 g/mol
Exact Mass434.27
IUPAC Nametridecyl 2-[2-(2-acetylphenoxy)-2-oxoethoxy]acetate
SMILESCCCCCCCCCCCCCOC(=O)COCC(=O)Oc1ccccc1C(C)=O
InChIInChI=1S/C25H38O6/c1-3-4-5-6-7-8-9-10-11-12-15-18-30-24(27)19-29-20-25(28)31-23-17-14-13-16-22(23)21(2)26/h13-14,16-17H,3-12,15,18-20H2,1-2H3
InChIKeySAOGDLDPBDVTHL-UHFFFAOYSA-N
XLogP5.67
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.57
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

heptyl 2-[2-(2-acetylphenoxy)-2-oxoethoxy]acetate
CID 91710430
butyl 2-[2-(2-acetylphenoxy)-2-oxoethoxy]acetate
CID 91710355
10-O-(2-acetylphenyl) 1-O-heptyl decanedioate
CID 91729444
dodecyl 2-propanoyloxybenzoate
CID 173224376
hexyl 2-(2-nonoxy-2-oxoethoxy)acetate
CID 91709730
tetradecyl 2-(2-oxo-2-tetradecoxyethoxy)acetate
CID 102048766
1-O-(2-acetylphenyl) 3-O-pentyl 2,2-diethylpropanedioate
CID 91709112
octyl 2-[2-oxo-2-(3-phenylpropoxy)ethoxy]acetate
CID 91710114
1-[2-(2-hexoxyethoxy)phenyl]ethanone
CID 43793758
propyl 2-(2-acetylphenoxy)acetate
CID 82312019
hexyl 2-[2-(4-methoxyphenoxy)-2-oxoethoxy]acetate
CID 91712216
octyl 2-[2-(4-methoxyphenoxy)-2-oxoethoxy]acetate
CID 91712140

Frequently Asked Questions

What is the IUPAC name of tridecyl 2-[2-(2-acetylphenoxy)-2-oxoethoxy]acetate?
The IUPAC name of tridecyl 2-[2-(2-acetylphenoxy)-2-oxoethoxy]acetate (CID 91710435) is tridecyl 2-[2-(2-acetylphenoxy)-2-oxoethoxy]acetate.
What is the SMILES notation for tridecyl 2-[2-(2-acetylphenoxy)-2-oxoethoxy]acetate?
The canonical SMILES for tridecyl 2-[2-(2-acetylphenoxy)-2-oxoethoxy]acetate is CCCCCCCCCCCCCOC(=O)COCC(=O)Oc1ccccc1C(C)=O.
What is the InChIKey of tridecyl 2-[2-(2-acetylphenoxy)-2-oxoethoxy]acetate?
The InChIKey is SAOGDLDPBDVTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O6/c1-3-4-5-6-7-8-9-10-11-12-15-18-30-24(27)19-29-20-25(28)31-23-17-14-13-16-22(23)21(2)26/h13-14,16-17H,3-12,15,18-20H2,1-2H3.
What are the key properties of tridecyl 2-[2-(2-acetylphenoxy)-2-oxoethoxy]acetate?
tridecyl 2-[2-(2-acetylphenoxy)-2-oxoethoxy]acetate has a molecular weight of 434.57 g/mol, XLogP of 5.67, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tridecyl 2-[2-(2-acetylphenoxy)-2-oxoethoxy]acetate is sourced from PubChem (CID 91710435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).