1-(2-acetylphenyl)propan-1-one;methyl 3-methyloxetane-3-carboxylate

C17H22O5 — CID 176957761

IUPAC1-(2-acetylphenyl)propan-1-one;methyl 3-methyloxetane-3-carboxylate
SMILESCCC(=O)c1ccccc1C(C)=O.COC(=O)C1(C)COC1
InChIInChI=1S/C11H12O2.C6H10O3/c1-3-11(13)10-7-5-4-6-9(10)8(2)12;1-6(3-9-4-6)5(7)8-2/h4-7H,3H2,1-2H3;3-4H2,1-2H3
InChIKeyGIMUQLTXWRRZRU-UHFFFAOYSA-N
MW306.36 g/mol
LogP2.68
Rot. Bonds4

About 1-(2-acetylphenyl)propan-1-one;methyl 3-methyloxetane-3-carboxylate

1-(2-acetylphenyl)propan-1-one;methyl 3-methyloxetane-3-carboxylate (PubChem CID 176957761) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is 1-(2-acetylphenyl)propan-1-one;methyl 3-methyloxetane-3-carboxylate.

Molecular Properties

Compound Name1-(2-acetylphenyl)propan-1-one;methyl 3-methyloxetane-3-carboxylate
PubChem CID176957761
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Name1-(2-acetylphenyl)propan-1-one;methyl 3-methyloxetane-3-carboxylate
SMILESCCC(=O)c1ccccc1C(C)=O.COC(=O)C1(C)COC1
InChIInChI=1S/C11H12O2.C6H10O3/c1-3-11(13)10-7-5-4-6-9(10)8(2)12;1-6(3-9-4-6)5(7)8-2/h4-7H,3H2,1-2H3;3-4H2,1-2H3
InChIKeyGIMUQLTXWRRZRU-UHFFFAOYSA-N
XLogP2.68
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methane;methyl 3-methyloxetane-3-carboxylate
CID 167597787
1-(2-acetylphenyl)butane-1,3-dione
CID 56993982
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methyl 5-methyl-2-phenyl-1,3-dioxane-5-carboxylate
CID 142132815
1-(2-acetylphenyl)-2-bromoethanone
CID 10037328
1-(2-acetylphenyl)ethanone;methane
CID 158210616
1-[2-(1-methoxyethenyl)phenyl]ethanone
CID 121440840
methyl 3-(methoxymethyl)-2-methyl-3-phenyloxirane-2-carboxylate
CID 103466339
(2-propanoylphenyl)thiourea
CID 169357022
1-(2,3-diaminophenyl)propan-1-one
CID 14773132
4-(2-acetylphenyl)-4-oxobutanoic acid
CID 67451977
methyl 2-bromo-6-propanoylbenzoate
CID 134649729

Frequently Asked Questions

What is the IUPAC name of 1-(2-acetylphenyl)propan-1-one;methyl 3-methyloxetane-3-carboxylate?
The IUPAC name of 1-(2-acetylphenyl)propan-1-one;methyl 3-methyloxetane-3-carboxylate (CID 176957761) is 1-(2-acetylphenyl)propan-1-one;methyl 3-methyloxetane-3-carboxylate.
What is the SMILES notation for 1-(2-acetylphenyl)propan-1-one;methyl 3-methyloxetane-3-carboxylate?
The canonical SMILES for 1-(2-acetylphenyl)propan-1-one;methyl 3-methyloxetane-3-carboxylate is CCC(=O)c1ccccc1C(C)=O.COC(=O)C1(C)COC1.
What is the InChIKey of 1-(2-acetylphenyl)propan-1-one;methyl 3-methyloxetane-3-carboxylate?
The InChIKey is GIMUQLTXWRRZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2.C6H10O3/c1-3-11(13)10-7-5-4-6-9(10)8(2)12;1-6(3-9-4-6)5(7)8-2/h4-7H,3H2,1-2H3;3-4H2,1-2H3.
What are the key properties of 1-(2-acetylphenyl)propan-1-one;methyl 3-methyloxetane-3-carboxylate?
1-(2-acetylphenyl)propan-1-one;methyl 3-methyloxetane-3-carboxylate has a molecular weight of 306.36 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-acetylphenyl)propan-1-one;methyl 3-methyloxetane-3-carboxylate is sourced from PubChem (CID 176957761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).