6-(4,4-dimethylpentanoyl)-3H-1,3-benzoxazol-2-one

C14H17NO3 — CID 114212569

IUPAC6-(4,4-dimethylpentanoyl)-3H-1,3-benzoxazol-2-one
SMILESCC(C)(C)CCC(=O)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C14H17NO3/c1-14(2,3)7-6-11(16)9-4-5-10-12(8-9)18-13(17)15-10/h4-5,8H,6-7H2,1-3H3,(H,15,17)
InChIKeyBAYBFYFICJPVER-UHFFFAOYSA-N
MW247.29 g/mol
LogP3.13
Rot. Bonds3

About 6-(4,4-dimethylpentanoyl)-3H-1,3-benzoxazol-2-one

6-(4,4-dimethylpentanoyl)-3H-1,3-benzoxazol-2-one (PubChem CID 114212569) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 6-(4,4-dimethylpentanoyl)-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-(4,4-dimethylpentanoyl)-3H-1,3-benzoxazol-2-one
PubChem CID114212569
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name6-(4,4-dimethylpentanoyl)-3H-1,3-benzoxazol-2-one
SMILESCC(C)(C)CCC(=O)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C14H17NO3/c1-14(2,3)7-6-11(16)9-4-5-10-12(8-9)18-13(17)15-10/h4-5,8H,6-7H2,1-3H3,(H,15,17)
InChIKeyBAYBFYFICJPVER-UHFFFAOYSA-N
XLogP3.13
TPSA63.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-(3-chloropropanoyl)-3H-1,3-benzoxazol-2-one
CID 11790876
6-(3,5,5-trimethylhexanoyl)-3H-1,3-benzoxazol-2-one
CID 43161895
2,2-dimethyl-3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propanoic acid
CID 116918130
6-[2-(propan-2-ylamino)acetyl]-3H-1,3-benzoxazol-2-one
CID 13038881
3-[methyl-[2-oxo-2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]amino]propanoic acid
CID 82136269
6-(3-thiophen-2-ylpropanoyl)-3H-1,3-benzoxazol-2-one
CID 3042965
6-[2-(2,2,2-trifluoroethoxy)acetyl]-3H-1,3-benzoxazol-2-one
CID 103206533
N-(4-ethylphenyl)-4-oxo-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanamide
CID 110344752
N-(3-acetylphenyl)-4-oxo-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanamide
CID 110344771
5-(3-amino-3-methylbutanoyl)-3H-1,3-benzoxazol-2-one
CID 116915773
6-[2-(3-ethoxycyclobutyl)acetyl]-3H-1,3-benzoxazol-2-one
CID 103162397
6-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one
CID 110400122

Frequently Asked Questions

What is the IUPAC name of 6-(4,4-dimethylpentanoyl)-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-(4,4-dimethylpentanoyl)-3H-1,3-benzoxazol-2-one (CID 114212569) is 6-(4,4-dimethylpentanoyl)-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-(4,4-dimethylpentanoyl)-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-(4,4-dimethylpentanoyl)-3H-1,3-benzoxazol-2-one is CC(C)(C)CCC(=O)c1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 6-(4,4-dimethylpentanoyl)-3H-1,3-benzoxazol-2-one?
The InChIKey is BAYBFYFICJPVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-14(2,3)7-6-11(16)9-4-5-10-12(8-9)18-13(17)15-10/h4-5,8H,6-7H2,1-3H3,(H,15,17).
What are the key properties of 6-(4,4-dimethylpentanoyl)-3H-1,3-benzoxazol-2-one?
6-(4,4-dimethylpentanoyl)-3H-1,3-benzoxazol-2-one has a molecular weight of 247.29 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,4-dimethylpentanoyl)-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 114212569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).