[4-methoxy-2-[(2S)-2-methyl-3-oxobutyl]phenyl] acetate

C14H18O4 — CID 132990171

IUPAC[4-methoxy-2-[(2S)-2-methyl-3-oxobutyl]phenyl] acetate
SMILESCOc1ccc(OC(C)=O)c(C[C@H](C)C(C)=O)c1
InChIInChI=1S/C14H18O4/c1-9(10(2)15)7-12-8-13(17-4)5-6-14(12)18-11(3)16/h5-6,8-9H,7H2,1-4H3/t9-/m0/s1
InChIKeyNCTSZPVWNICCSY-VIFPVBQESA-N
MW250.29 g/mol
LogP2.39
Rot. Bonds5

About [4-methoxy-2-[(2S)-2-methyl-3-oxobutyl]phenyl] acetate

[4-methoxy-2-[(2S)-2-methyl-3-oxobutyl]phenyl] acetate (PubChem CID 132990171) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is [4-methoxy-2-[(2S)-2-methyl-3-oxobutyl]phenyl] acetate.

Molecular Properties

Compound Name[4-methoxy-2-[(2S)-2-methyl-3-oxobutyl]phenyl] acetate
PubChem CID132990171
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name[4-methoxy-2-[(2S)-2-methyl-3-oxobutyl]phenyl] acetate
SMILESCOc1ccc(OC(C)=O)c(C[C@H](C)C(C)=O)c1
InChIInChI=1S/C14H18O4/c1-9(10(2)15)7-12-8-13(17-4)5-6-14(12)18-11(3)16/h5-6,8-9H,7H2,1-4H3/t9-/m0/s1
InChIKeyNCTSZPVWNICCSY-VIFPVBQESA-N
XLogP2.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-acetyloxy-5-methoxyphenyl)methyl acetate
CID 14531143
[3-[2-[acetyl(methyl)amino]propyl]-4-acetyloxyphenyl] acetate
CID 6430863
[2-ethyl-4-(3-ethyl-4-methoxyphenoxy)phenyl] acetate
CID 59680629
methyl 2-acetyloxy-5-methoxybenzoate
CID 131843602
(4-methoxy-3-propan-2-yloxyphenyl) acetate
CID 10656751
1-[(2,5-dimethoxyphenyl)methylamino]propan-2-yl acetate
CID 82532880
(3,4-dimethoxyphenyl) acetate
CID 593001
(2S)-3-(2,5-dimethoxyphenyl)-2-propan-2-yloxypropanoic acid
CID 100546355
[2-(2-acetyloxy-4-methoxybenzoyl)-5-methoxyphenyl] acetate
CID 121279078
[4-acetyloxy-3-[(6-methylheptan-2-ylamino)methyl]phenyl] acetate
CID 134100040
methyl 2-[2-(2-aminopropyl)-4-methoxyphenoxy]acetate
CID 54930741
[2-(hydrazinylmethyl)-5-methoxyphenyl] acetate
CID 67761426

Frequently Asked Questions

What is the IUPAC name of [4-methoxy-2-[(2S)-2-methyl-3-oxobutyl]phenyl] acetate?
The IUPAC name of [4-methoxy-2-[(2S)-2-methyl-3-oxobutyl]phenyl] acetate (CID 132990171) is [4-methoxy-2-[(2S)-2-methyl-3-oxobutyl]phenyl] acetate.
What is the SMILES notation for [4-methoxy-2-[(2S)-2-methyl-3-oxobutyl]phenyl] acetate?
The canonical SMILES for [4-methoxy-2-[(2S)-2-methyl-3-oxobutyl]phenyl] acetate is COc1ccc(OC(C)=O)c(C[C@H](C)C(C)=O)c1.
What is the InChIKey of [4-methoxy-2-[(2S)-2-methyl-3-oxobutyl]phenyl] acetate?
The InChIKey is NCTSZPVWNICCSY-VIFPVBQESA-N. The full InChI is InChI=1S/C14H18O4/c1-9(10(2)15)7-12-8-13(17-4)5-6-14(12)18-11(3)16/h5-6,8-9H,7H2,1-4H3/t9-/m0/s1.
What are the key properties of [4-methoxy-2-[(2S)-2-methyl-3-oxobutyl]phenyl] acetate?
[4-methoxy-2-[(2S)-2-methyl-3-oxobutyl]phenyl] acetate has a molecular weight of 250.29 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-2-[(2S)-2-methyl-3-oxobutyl]phenyl] acetate is sourced from PubChem (CID 132990171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).