ethyl 3-phenylheptanoate

C15H22O2 — CID 3311341

IUPACethyl 3-phenylheptanoate
SMILESCCCCC(CC(=O)OCC)c1ccccc1
InChIInChI=1S/C15H22O2/c1-3-5-9-14(12-15(16)17-4-2)13-10-7-6-8-11-13/h6-8,10-11,14H,3-5,9,12H2,1-2H3
InChIKeyOFJIDOTWHOWUGE-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.91
Rot. Bonds7

About ethyl 3-phenylheptanoate

ethyl 3-phenylheptanoate (PubChem CID 3311341) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is ethyl 3-phenylheptanoate.

Molecular Properties

Compound Nameethyl 3-phenylheptanoate
PubChem CID3311341
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Nameethyl 3-phenylheptanoate
SMILESCCCCC(CC(=O)OCC)c1ccccc1
InChIInChI=1S/C15H22O2/c1-3-5-9-14(12-15(16)17-4-2)13-10-7-6-8-11-13/h6-8,10-11,14H,3-5,9,12H2,1-2H3
InChIKeyOFJIDOTWHOWUGE-UHFFFAOYSA-N
XLogP3.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-phenylheptanoate?
The IUPAC name of ethyl 3-phenylheptanoate (CID 3311341) is ethyl 3-phenylheptanoate.
What is the SMILES notation for ethyl 3-phenylheptanoate?
The canonical SMILES for ethyl 3-phenylheptanoate is CCCCC(CC(=O)OCC)c1ccccc1.
What is the InChIKey of ethyl 3-phenylheptanoate?
The InChIKey is OFJIDOTWHOWUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-3-5-9-14(12-15(16)17-4-2)13-10-7-6-8-11-13/h6-8,10-11,14H,3-5,9,12H2,1-2H3.
What are the key properties of ethyl 3-phenylheptanoate?
ethyl 3-phenylheptanoate has a molecular weight of 234.34 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-phenylheptanoate is sourced from PubChem (CID 3311341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).