acetyl 2-methyl-4-phenylbutanoate

C13H16O3 — CID 174376937

IUPACacetyl 2-methyl-4-phenylbutanoate
SMILESCC(=O)OC(=O)C(C)CCc1ccccc1
InChIInChI=1S/C13H16O3/c1-10(13(15)16-11(2)14)8-9-12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3
InChIKeyVHYFNUODQQDUAL-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.35
Rot. Bonds4

About acetyl 2-methyl-4-phenylbutanoate

acetyl 2-methyl-4-phenylbutanoate (PubChem CID 174376937) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is acetyl 2-methyl-4-phenylbutanoate.

Molecular Properties

Compound Nameacetyl 2-methyl-4-phenylbutanoate
PubChem CID174376937
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Nameacetyl 2-methyl-4-phenylbutanoate
SMILESCC(=O)OC(=O)C(C)CCc1ccccc1
InChIInChI=1S/C13H16O3/c1-10(13(15)16-11(2)14)8-9-12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3
InChIKeyVHYFNUODQQDUAL-UHFFFAOYSA-N
XLogP2.35
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

acetyl 2-bromo-4-phenylbutanoate
CID 174462717
2-methyl-4-phenylbutanoic acid
CID 66896591
(2S)-2-methyl-4-phenylbutanamide;molecular hydrogen
CID 143947472
2-methyl-1,4-diphenylbutan-1-one
CID 11413736
methyl (2S)-2-(chloroamino)-4-phenylbutanoate
CID 121299211
ethyl 2-[acetyloxycarbonyl(ethyl)amino]-4-phenylbutanoate
CID 143057503
(2-methyl-3-phenylpropanoyl) 2-methyl-3-phenylpropanoate
CID 170643388
4-phenyl-2-(propan-2-ylamino)butanamide
CID 62881281
2-acetamido-4-phenylbutanamide
CID 67451841
2-[(1-methoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoic acid
CID 22042507
ethyl 2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 57110707
(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-phenylbutanoic acid
CID 10850225

Frequently Asked Questions

What is the IUPAC name of acetyl 2-methyl-4-phenylbutanoate?
The IUPAC name of acetyl 2-methyl-4-phenylbutanoate (CID 174376937) is acetyl 2-methyl-4-phenylbutanoate.
What is the SMILES notation for acetyl 2-methyl-4-phenylbutanoate?
The canonical SMILES for acetyl 2-methyl-4-phenylbutanoate is CC(=O)OC(=O)C(C)CCc1ccccc1.
What is the InChIKey of acetyl 2-methyl-4-phenylbutanoate?
The InChIKey is VHYFNUODQQDUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-10(13(15)16-11(2)14)8-9-12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3.
What are the key properties of acetyl 2-methyl-4-phenylbutanoate?
acetyl 2-methyl-4-phenylbutanoate has a molecular weight of 220.27 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 2-methyl-4-phenylbutanoate is sourced from PubChem (CID 174376937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).