ethyl 2-heptoxy-2-phenylacetate

C17H26O3 — CID 106676796

IUPACethyl 2-heptoxy-2-phenylacetate
SMILESCCCCCCCOC(C(=O)OCC)c1ccccc1
InChIInChI=1S/C17H26O3/c1-3-5-6-7-11-14-20-16(17(18)19-4-2)15-12-9-8-10-13-15/h8-10,12-13,16H,3-7,11,14H2,1-2H3
InChIKeyUASWVIFPCJWXRC-UHFFFAOYSA-N
MW278.39 g/mol
LogP4.28
Rot. Bonds10

About ethyl 2-heptoxy-2-phenylacetate

ethyl 2-heptoxy-2-phenylacetate (PubChem CID 106676796) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is ethyl 2-heptoxy-2-phenylacetate.

Molecular Properties

Compound Nameethyl 2-heptoxy-2-phenylacetate
PubChem CID106676796
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Nameethyl 2-heptoxy-2-phenylacetate
SMILESCCCCCCCOC(C(=O)OCC)c1ccccc1
InChIInChI=1S/C17H26O3/c1-3-5-6-7-11-14-20-16(17(18)19-4-2)15-12-9-8-10-13-15/h8-10,12-13,16H,3-7,11,14H2,1-2H3
InChIKeyUASWVIFPCJWXRC-UHFFFAOYSA-N
XLogP4.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-decoxy-2-phenylacetate
CID 45114277
ethyl 2-(3,3-dimethylbutoxy)-2-phenylacetate
CID 106676840
ethyl 2-[2-(dimethylamino)ethoxy]-2-phenylacetate
CID 171986152
carbon dioxide;ethyl 2-(4-fluorophenyl)-2-pentoxyacetate
CID 158948360
(2-methyl-1-pentadecoxyprop-2-enyl)benzene
CID 139672728
ethyl (2S)-2-[(1S)-2-ethoxy-2-oxo-1-phenylethoxy]-2-phenylacetate
CID 129391195
[(2S)-5-oxo-1,3-oxathiolan-2-yl]methyl (2S)-2-hexadecoxy-2-phenylacetate
CID 70164397
ethyl 2-(2,2-difluoroethoxy)-2-phenylacetate
CID 106676848
dihexyl 2-phenylpropanedioate
CID 19931020
benzyl 2-phenyl-2-propoxyacetate
CID 57015298
ethyl 2-iodooxy-2-phenylacetate
CID 70900074
nonoxy(phenyl)methanol
CID 70405769

Frequently Asked Questions

What is the IUPAC name of ethyl 2-heptoxy-2-phenylacetate?
The IUPAC name of ethyl 2-heptoxy-2-phenylacetate (CID 106676796) is ethyl 2-heptoxy-2-phenylacetate.
What is the SMILES notation for ethyl 2-heptoxy-2-phenylacetate?
The canonical SMILES for ethyl 2-heptoxy-2-phenylacetate is CCCCCCCOC(C(=O)OCC)c1ccccc1.
What is the InChIKey of ethyl 2-heptoxy-2-phenylacetate?
The InChIKey is UASWVIFPCJWXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-3-5-6-7-11-14-20-16(17(18)19-4-2)15-12-9-8-10-13-15/h8-10,12-13,16H,3-7,11,14H2,1-2H3.
What are the key properties of ethyl 2-heptoxy-2-phenylacetate?
ethyl 2-heptoxy-2-phenylacetate has a molecular weight of 278.39 g/mol, XLogP of 4.28, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-heptoxy-2-phenylacetate is sourced from PubChem (CID 106676796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).