6-(3,5,5-trimethylhexanoyl)-3H-1,3-benzoxazol-2-one

C16H21NO3 — CID 43161895

IUPAC6-(3,5,5-trimethylhexanoyl)-3H-1,3-benzoxazol-2-one
SMILESCC(CC(=O)c1ccc2[nH]c(=O)oc2c1)CC(C)(C)C
InChIInChI=1S/C16H21NO3/c1-10(9-16(2,3)4)7-13(18)11-5-6-12-14(8-11)20-15(19)17-12/h5-6,8,10H,7,9H2,1-4H3,(H,17,19)
InChIKeyUORFJANCVONBHF-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.77
Rot. Bonds4

About 6-(3,5,5-trimethylhexanoyl)-3H-1,3-benzoxazol-2-one

6-(3,5,5-trimethylhexanoyl)-3H-1,3-benzoxazol-2-one (PubChem CID 43161895) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 6-(3,5,5-trimethylhexanoyl)-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-(3,5,5-trimethylhexanoyl)-3H-1,3-benzoxazol-2-one
PubChem CID43161895
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name6-(3,5,5-trimethylhexanoyl)-3H-1,3-benzoxazol-2-one
SMILESCC(CC(=O)c1ccc2[nH]c(=O)oc2c1)CC(C)(C)C
InChIInChI=1S/C16H21NO3/c1-10(9-16(2,3)4)7-13(18)11-5-6-12-14(8-11)20-15(19)17-12/h5-6,8,10H,7,9H2,1-4H3,(H,17,19)
InChIKeyUORFJANCVONBHF-UHFFFAOYSA-N
XLogP3.77
TPSA63.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-(4,4-dimethylpentanoyl)-3H-1,3-benzoxazol-2-one
CID 114212569
6-[2-(propan-2-ylamino)acetyl]-3H-1,3-benzoxazol-2-one
CID 13038881
6-(3-chloropropanoyl)-3H-1,3-benzoxazol-2-one
CID 11790876
2,2-dimethyl-3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propanoic acid
CID 116918130
6-(2,2-dibromoacetyl)-3H-1,3-benzoxazol-2-one
CID 116827127
6-[2-(aminomethyl)butanoyl]-3H-1,3-benzoxazol-2-one
CID 116923218
6-[2-(2,2,2-trifluoroethoxy)acetyl]-3H-1,3-benzoxazol-2-one
CID 103206533
3-[methyl-[2-oxo-2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]amino]propanoic acid
CID 82136269
1-(3-fluorophenyl)-3,5,5-trimethylhexan-1-one
CID 114962701
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-(3,5,5-trimethylhexanoyl)-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-(3,5,5-trimethylhexanoyl)-3H-1,3-benzoxazol-2-one (CID 43161895) is 6-(3,5,5-trimethylhexanoyl)-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-(3,5,5-trimethylhexanoyl)-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-(3,5,5-trimethylhexanoyl)-3H-1,3-benzoxazol-2-one is CC(CC(=O)c1ccc2[nH]c(=O)oc2c1)CC(C)(C)C.
What is the InChIKey of 6-(3,5,5-trimethylhexanoyl)-3H-1,3-benzoxazol-2-one?
The InChIKey is UORFJANCVONBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-10(9-16(2,3)4)7-13(18)11-5-6-12-14(8-11)20-15(19)17-12/h5-6,8,10H,7,9H2,1-4H3,(H,17,19).
What are the key properties of 6-(3,5,5-trimethylhexanoyl)-3H-1,3-benzoxazol-2-one?
6-(3,5,5-trimethylhexanoyl)-3H-1,3-benzoxazol-2-one has a molecular weight of 275.35 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5,5-trimethylhexanoyl)-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 43161895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).