methyl 4-phenylpentanoate

C12H16O2 — CID 570682

IUPACmethyl 4-phenylpentanoate
SMILESCOC(=O)CCC(C)c1ccccc1
InChIInChI=1S/C12H16O2/c1-10(8-9-12(13)14-2)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChIKeyDERQHEGYXXCHMR-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.74
Rot. Bonds4

About methyl 4-phenylpentanoate

methyl 4-phenylpentanoate (PubChem CID 570682) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is methyl 4-phenylpentanoate.

Molecular Properties

Compound Namemethyl 4-phenylpentanoate
PubChem CID570682
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Namemethyl 4-phenylpentanoate
SMILESCOC(=O)CCC(C)c1ccccc1
InChIInChI=1S/C12H16O2/c1-10(8-9-12(13)14-2)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChIKeyDERQHEGYXXCHMR-UHFFFAOYSA-N
XLogP2.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 4-phenylpentanoate?
The IUPAC name of methyl 4-phenylpentanoate (CID 570682) is methyl 4-phenylpentanoate.
What is the SMILES notation for methyl 4-phenylpentanoate?
The canonical SMILES for methyl 4-phenylpentanoate is COC(=O)CCC(C)c1ccccc1.
What is the InChIKey of methyl 4-phenylpentanoate?
The InChIKey is DERQHEGYXXCHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-10(8-9-12(13)14-2)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3.
What are the key properties of methyl 4-phenylpentanoate?
methyl 4-phenylpentanoate has a molecular weight of 192.26 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-phenylpentanoate is sourced from PubChem (CID 570682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).