ethyl 7-(3-hydroxyphenoxy)-2,2-dimethylheptanoate

C17H26O4 — CID 141451513

IUPACethyl 7-(3-hydroxyphenoxy)-2,2-dimethylheptanoate
SMILESCCOC(=O)C(C)(C)CCCCCOc1cccc(O)c1
InChIInChI=1S/C17H26O4/c1-4-20-16(19)17(2,3)11-6-5-7-12-21-15-10-8-9-14(18)13-15/h8-10,13,18H,4-7,11-12H2,1-3H3
InChIKeyVTMNYIYCTBASNV-UHFFFAOYSA-N
MW294.39 g/mol
LogP3.92
Rot. Bonds9

About ethyl 7-(3-hydroxyphenoxy)-2,2-dimethylheptanoate

ethyl 7-(3-hydroxyphenoxy)-2,2-dimethylheptanoate (PubChem CID 141451513) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is ethyl 7-(3-hydroxyphenoxy)-2,2-dimethylheptanoate.

Molecular Properties

Compound Nameethyl 7-(3-hydroxyphenoxy)-2,2-dimethylheptanoate
PubChem CID141451513
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Nameethyl 7-(3-hydroxyphenoxy)-2,2-dimethylheptanoate
SMILESCCOC(=O)C(C)(C)CCCCCOc1cccc(O)c1
InChIInChI=1S/C17H26O4/c1-4-20-16(19)17(2,3)11-6-5-7-12-21-15-10-8-9-14(18)13-15/h8-10,13,18H,4-7,11-12H2,1-3H3
InChIKeyVTMNYIYCTBASNV-UHFFFAOYSA-N
XLogP3.92
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-(3-hydroxyphenoxy)-2,2-dimethylheptanoate?
The IUPAC name of ethyl 7-(3-hydroxyphenoxy)-2,2-dimethylheptanoate (CID 141451513) is ethyl 7-(3-hydroxyphenoxy)-2,2-dimethylheptanoate.
What is the SMILES notation for ethyl 7-(3-hydroxyphenoxy)-2,2-dimethylheptanoate?
The canonical SMILES for ethyl 7-(3-hydroxyphenoxy)-2,2-dimethylheptanoate is CCOC(=O)C(C)(C)CCCCCOc1cccc(O)c1.
What is the InChIKey of ethyl 7-(3-hydroxyphenoxy)-2,2-dimethylheptanoate?
The InChIKey is VTMNYIYCTBASNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O4/c1-4-20-16(19)17(2,3)11-6-5-7-12-21-15-10-8-9-14(18)13-15/h8-10,13,18H,4-7,11-12H2,1-3H3.
What are the key properties of ethyl 7-(3-hydroxyphenoxy)-2,2-dimethylheptanoate?
ethyl 7-(3-hydroxyphenoxy)-2,2-dimethylheptanoate has a molecular weight of 294.39 g/mol, XLogP of 3.92, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(3-hydroxyphenoxy)-2,2-dimethylheptanoate is sourced from PubChem (CID 141451513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).