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

C19H26O6 — CID 91710430

IUPACheptyl 2-[2-(2-acetylphenoxy)-2-oxoethoxy]acetate
SMILESCCCCCCCOC(=O)COCC(=O)Oc1ccccc1C(C)=O
InChIInChI=1S/C19H26O6/c1-3-4-5-6-9-12-24-18(21)13-23-14-19(22)25-17-11-8-7-10-16(17)15(2)20/h7-8,10-11H,3-6,9,12-14H2,1-2H3
InChIKeyGTFYSMDDWGPWNS-UHFFFAOYSA-N
MW350.41 g/mol
LogP3.32
Rot. Bonds12

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

heptyl 2-[2-(2-acetylphenoxy)-2-oxoethoxy]acetate (PubChem CID 91710430) has the molecular formula C19H26O6 and a molecular weight of 350.41 g/mol. Its IUPAC name is heptyl 2-[2-(2-acetylphenoxy)-2-oxoethoxy]acetate.

Molecular Properties

Compound Nameheptyl 2-[2-(2-acetylphenoxy)-2-oxoethoxy]acetate
PubChem CID91710430
Molecular FormulaC19H26O6
Molecular Weight350.41 g/mol
Exact Mass350.17
IUPAC Nameheptyl 2-[2-(2-acetylphenoxy)-2-oxoethoxy]acetate
SMILESCCCCCCCOC(=O)COCC(=O)Oc1ccccc1C(C)=O
InChIInChI=1S/C19H26O6/c1-3-4-5-6-9-12-24-18(21)13-23-14-19(22)25-17-11-8-7-10-16(17)15(2)20/h7-8,10-11H,3-6,9,12-14H2,1-2H3
InChIKeyGTFYSMDDWGPWNS-UHFFFAOYSA-N
XLogP3.32
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 53.32
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'}

Analyze heptyl 2-[2-(2-acetylphenoxy)-2-oxoethoxy]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tridecyl 2-[2-(2-acetylphenoxy)-2-oxoethoxy]acetate
CID 91710435
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 heptyl 2-[2-(2-acetylphenoxy)-2-oxoethoxy]acetate?
The IUPAC name of heptyl 2-[2-(2-acetylphenoxy)-2-oxoethoxy]acetate (CID 91710430) is heptyl 2-[2-(2-acetylphenoxy)-2-oxoethoxy]acetate.
What is the SMILES notation for heptyl 2-[2-(2-acetylphenoxy)-2-oxoethoxy]acetate?
The canonical SMILES for heptyl 2-[2-(2-acetylphenoxy)-2-oxoethoxy]acetate is CCCCCCCOC(=O)COCC(=O)Oc1ccccc1C(C)=O.
What is the InChIKey of heptyl 2-[2-(2-acetylphenoxy)-2-oxoethoxy]acetate?
The InChIKey is GTFYSMDDWGPWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O6/c1-3-4-5-6-9-12-24-18(21)13-23-14-19(22)25-17-11-8-7-10-16(17)15(2)20/h7-8,10-11H,3-6,9,12-14H2,1-2H3.
What are the key properties of heptyl 2-[2-(2-acetylphenoxy)-2-oxoethoxy]acetate?
heptyl 2-[2-(2-acetylphenoxy)-2-oxoethoxy]acetate has a molecular weight of 350.41 g/mol, XLogP of 3.32, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2-[2-(2-acetylphenoxy)-2-oxoethoxy]acetate is sourced from PubChem (CID 91710430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).