ethyl 5-ethyl-4-oxo-5-phenylheptanoate

C17H24O3 — CID 66323607

IUPACethyl 5-ethyl-4-oxo-5-phenylheptanoate
SMILESCCOC(=O)CCC(=O)C(CC)(CC)c1ccccc1
InChIInChI=1S/C17H24O3/c1-4-17(5-2,14-10-8-7-9-11-14)15(18)12-13-16(19)20-6-3/h7-11H,4-6,12-13H2,1-3H3
InChIKeyOCMHIBLVVMDEDY-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.66
Rot. Bonds8

About ethyl 5-ethyl-4-oxo-5-phenylheptanoate

ethyl 5-ethyl-4-oxo-5-phenylheptanoate (PubChem CID 66323607) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is ethyl 5-ethyl-4-oxo-5-phenylheptanoate.

Molecular Properties

Compound Nameethyl 5-ethyl-4-oxo-5-phenylheptanoate
PubChem CID66323607
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Nameethyl 5-ethyl-4-oxo-5-phenylheptanoate
SMILESCCOC(=O)CCC(=O)C(CC)(CC)c1ccccc1
InChIInChI=1S/C17H24O3/c1-4-17(5-2,14-10-8-7-9-11-14)15(18)12-13-16(19)20-6-3/h7-11H,4-6,12-13H2,1-3H3
InChIKeyOCMHIBLVVMDEDY-UHFFFAOYSA-N
XLogP3.66
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 ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-ethyl-1-methoxy-4-phenylhexan-3-one
CID 114992026
4-ethyl-4-phenylhexan-3-one
CID 63083231
3-ethoxycarbonyl-3-phenylpentanoic acid
CID 175261723
ethyl 5,5-difluoro-5-phenylpentanoate
CID 132538459
benzene;4-ethoxy-4-oxobutanoic acid
CID 67333370
5-ethyl-2-methyl-5-phenylhept-1-en-4-one
CID 79179964
ethyl (2S)-2-amino-2-phenylpropanoate
CID 86615568
2-ethyl-1,2-diphenylbutan-1-one
CID 21330983
ethyl butanoate;phthalic acid
CID 175043682
ethyl 5-phenylhex-5-enoate
CID 146276439
ethyl 4-oxo-5-phenoxypentanoate
CID 66322532
ethyl 5-ethyl-5-methoxy-4-oxoheptanoate
CID 116774872

Frequently Asked Questions

What is the IUPAC name of ethyl 5-ethyl-4-oxo-5-phenylheptanoate?
The IUPAC name of ethyl 5-ethyl-4-oxo-5-phenylheptanoate (CID 66323607) is ethyl 5-ethyl-4-oxo-5-phenylheptanoate.
What is the SMILES notation for ethyl 5-ethyl-4-oxo-5-phenylheptanoate?
The canonical SMILES for ethyl 5-ethyl-4-oxo-5-phenylheptanoate is CCOC(=O)CCC(=O)C(CC)(CC)c1ccccc1.
What is the InChIKey of ethyl 5-ethyl-4-oxo-5-phenylheptanoate?
The InChIKey is OCMHIBLVVMDEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3/c1-4-17(5-2,14-10-8-7-9-11-14)15(18)12-13-16(19)20-6-3/h7-11H,4-6,12-13H2,1-3H3.
What are the key properties of ethyl 5-ethyl-4-oxo-5-phenylheptanoate?
ethyl 5-ethyl-4-oxo-5-phenylheptanoate has a molecular weight of 276.38 g/mol, XLogP of 3.66, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-ethyl-4-oxo-5-phenylheptanoate is sourced from PubChem (CID 66323607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).