phenacyl 2-propylpentanoate

C16H22O3 — CID 3018234

IUPACphenacyl 2-propylpentanoate
SMILESCCCC(CCC)C(=O)OCC(=O)c1ccccc1
InChIInChI=1S/C16H22O3/c1-3-8-14(9-4-2)16(18)19-12-15(17)13-10-6-5-7-11-13/h5-7,10-11,14H,3-4,8-9,12H2,1-2H3
InChIKeyAYODBLPOZVDJEL-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.63
Rot. Bonds8

About phenacyl 2-propylpentanoate

phenacyl 2-propylpentanoate (PubChem CID 3018234) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is phenacyl 2-propylpentanoate.

Molecular Properties

Compound Namephenacyl 2-propylpentanoate
PubChem CID3018234
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Namephenacyl 2-propylpentanoate
SMILESCCCC(CCC)C(=O)OCC(=O)c1ccccc1
InChIInChI=1S/C16H22O3/c1-3-8-14(9-4-2)16(18)19-12-15(17)13-10-6-5-7-11-13/h5-7,10-11,14H,3-4,8-9,12H2,1-2H3
InChIKeyAYODBLPOZVDJEL-UHFFFAOYSA-N
XLogP3.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 2-phenacylpentanoate
CID 174539289
2-(2-methylpentoxy)-1-phenylethanone
CID 103284390
phenacyl 2,2-diphenylacetate
CID 597416
3-amino-4-oxo-4-phenacyloxybutanoic acid
CID 71344566
(3S)-3-amino-4-oxo-4-phenacyloxybutanoic acid
CID 15736548
phenacyl tetradecanoate
CID 15920280
phenacyl octadecanoate
CID 14178755
phenacyl (3R)-3-dodecanoyloxytetradecanoate
CID 67359717
benzoic acid;3-methylheptane-2,4-diol
CID 174643934
(3S)-3-amino-4-oxo-4-phenacyloxybutanoic acid;hydrochloride
CID 71351428
phenacyl 2-sulfanylbenzoate
CID 135032600
[2-(4-bromophenyl)-2-oxoethyl] (2S)-2-ethylhexanoate
CID 2349839

Frequently Asked Questions

What is the IUPAC name of phenacyl 2-propylpentanoate?
The IUPAC name of phenacyl 2-propylpentanoate (CID 3018234) is phenacyl 2-propylpentanoate.
What is the SMILES notation for phenacyl 2-propylpentanoate?
The canonical SMILES for phenacyl 2-propylpentanoate is CCCC(CCC)C(=O)OCC(=O)c1ccccc1.
What is the InChIKey of phenacyl 2-propylpentanoate?
The InChIKey is AYODBLPOZVDJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-3-8-14(9-4-2)16(18)19-12-15(17)13-10-6-5-7-11-13/h5-7,10-11,14H,3-4,8-9,12H2,1-2H3.
What are the key properties of phenacyl 2-propylpentanoate?
phenacyl 2-propylpentanoate has a molecular weight of 262.35 g/mol, XLogP of 3.63, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 2-propylpentanoate is sourced from PubChem (CID 3018234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).