ethyl 5,5-dimethyl-6-oxo-7-phenylheptanoate

C17H24O3 — CID 101191404

IUPACethyl 5,5-dimethyl-6-oxo-7-phenylheptanoate
SMILESCCOC(=O)CCCC(C)(C)C(=O)Cc1ccccc1
InChIInChI=1S/C17H24O3/c1-4-20-16(19)11-8-12-17(2,3)15(18)13-14-9-6-5-7-10-14/h5-7,9-10H,4,8,11-13H2,1-3H3
InChIKeyNZEJCJGJJNGEOX-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.56
Rot. Bonds8

About ethyl 5,5-dimethyl-6-oxo-7-phenylheptanoate

ethyl 5,5-dimethyl-6-oxo-7-phenylheptanoate (PubChem CID 101191404) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is ethyl 5,5-dimethyl-6-oxo-7-phenylheptanoate.

Molecular Properties

Compound Nameethyl 5,5-dimethyl-6-oxo-7-phenylheptanoate
PubChem CID101191404
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Nameethyl 5,5-dimethyl-6-oxo-7-phenylheptanoate
SMILESCCOC(=O)CCCC(C)(C)C(=O)Cc1ccccc1
InChIInChI=1S/C17H24O3/c1-4-20-16(19)11-8-12-17(2,3)15(18)13-14-9-6-5-7-10-14/h5-7,9-10H,4,8,11-13H2,1-3H3
InChIKeyNZEJCJGJJNGEOX-UHFFFAOYSA-N
XLogP3.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 5,5-dimethyl-6-oxo-7-phenylheptanoate?
The IUPAC name of ethyl 5,5-dimethyl-6-oxo-7-phenylheptanoate (CID 101191404) is ethyl 5,5-dimethyl-6-oxo-7-phenylheptanoate.
What is the SMILES notation for ethyl 5,5-dimethyl-6-oxo-7-phenylheptanoate?
The canonical SMILES for ethyl 5,5-dimethyl-6-oxo-7-phenylheptanoate is CCOC(=O)CCCC(C)(C)C(=O)Cc1ccccc1.
What is the InChIKey of ethyl 5,5-dimethyl-6-oxo-7-phenylheptanoate?
The InChIKey is NZEJCJGJJNGEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3/c1-4-20-16(19)11-8-12-17(2,3)15(18)13-14-9-6-5-7-10-14/h5-7,9-10H,4,8,11-13H2,1-3H3.
What are the key properties of ethyl 5,5-dimethyl-6-oxo-7-phenylheptanoate?
ethyl 5,5-dimethyl-6-oxo-7-phenylheptanoate has a molecular weight of 276.38 g/mol, XLogP of 3.56, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,5-dimethyl-6-oxo-7-phenylheptanoate is sourced from PubChem (CID 101191404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).