methyl (3R)-3-(4-acetylphenyl)-2-methylidenebutanoate

C14H16O3 — CID 45102103

IUPACmethyl (3R)-3-(4-acetylphenyl)-2-methylidenebutanoate
SMILESC=C(C(=O)OC)[C@H](C)c1ccc(C(C)=O)cc1
InChIInChI=1S/C14H16O3/c1-9(10(2)14(16)17-4)12-5-7-13(8-6-12)11(3)15/h5-9H,2H2,1,3-4H3/t9-/m0/s1
InChIKeyUSSICGRTDLKNEB-VIFPVBQESA-N
MW232.28 g/mol
LogP2.72
Rot. Bonds4

About methyl (3R)-3-(4-acetylphenyl)-2-methylidenebutanoate

methyl (3R)-3-(4-acetylphenyl)-2-methylidenebutanoate (PubChem CID 45102103) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is methyl (3R)-3-(4-acetylphenyl)-2-methylidenebutanoate.

Molecular Properties

Compound Namemethyl (3R)-3-(4-acetylphenyl)-2-methylidenebutanoate
PubChem CID45102103
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Namemethyl (3R)-3-(4-acetylphenyl)-2-methylidenebutanoate
SMILESC=C(C(=O)OC)[C@H](C)c1ccc(C(C)=O)cc1
InChIInChI=1S/C14H16O3/c1-9(10(2)14(16)17-4)12-5-7-13(8-6-12)11(3)15/h5-9H,2H2,1,3-4H3/t9-/m0/s1
InChIKeyUSSICGRTDLKNEB-VIFPVBQESA-N
XLogP2.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-acetylphenyl)propanethioic S-acid
CID 87997644
1-[4-(1-methoxyethyl)phenyl]ethanone
CID 12735290
1-(4-methoxyphenyl)ethanone;2-(4-methoxyphenyl)propanoic acid
CID 157331478
ethane;1-(4-propan-2-ylphenyl)ethanone
CID 143075063
1-[4-(1-aminoethyl)phenyl]ethanone
CID 45086260
methyl 2-benzhydrylprop-2-enoate
CID 67016942
[(1R)-1-(4-acetylphenyl)ethyl] acetate
CID 71348999
1-[4-(dihydroxymethyl)phenyl]ethanone
CID 66714715
propan-2-yl 4-acetylbenzoate
CID 10878303
methyl 3-methyl-2-methylidenebutanoate
CID 534902
1-[4-(4-propan-2-ylphenoxy)phenyl]ethanone
CID 28524219
1-[4-[(1S)-1-methoxybutyl]phenyl]ethanone
CID 124500308

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-(4-acetylphenyl)-2-methylidenebutanoate?
The IUPAC name of methyl (3R)-3-(4-acetylphenyl)-2-methylidenebutanoate (CID 45102103) is methyl (3R)-3-(4-acetylphenyl)-2-methylidenebutanoate.
What is the SMILES notation for methyl (3R)-3-(4-acetylphenyl)-2-methylidenebutanoate?
The canonical SMILES for methyl (3R)-3-(4-acetylphenyl)-2-methylidenebutanoate is C=C(C(=O)OC)[C@H](C)c1ccc(C(C)=O)cc1.
What is the InChIKey of methyl (3R)-3-(4-acetylphenyl)-2-methylidenebutanoate?
The InChIKey is USSICGRTDLKNEB-VIFPVBQESA-N. The full InChI is InChI=1S/C14H16O3/c1-9(10(2)14(16)17-4)12-5-7-13(8-6-12)11(3)15/h5-9H,2H2,1,3-4H3/t9-/m0/s1.
What are the key properties of methyl (3R)-3-(4-acetylphenyl)-2-methylidenebutanoate?
methyl (3R)-3-(4-acetylphenyl)-2-methylidenebutanoate has a molecular weight of 232.28 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-(4-acetylphenyl)-2-methylidenebutanoate is sourced from PubChem (CID 45102103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).