6-hexanoyl-3-methyl-1,3-benzoxazol-2-one

C14H17NO3 — CID 55053743

IUPAC6-hexanoyl-3-methyl-1,3-benzoxazol-2-one
SMILESCCCCCC(=O)c1ccc2c(c1)oc(=O)n2C
InChIInChI=1S/C14H17NO3/c1-3-4-5-6-12(16)10-7-8-11-13(9-10)18-14(17)15(11)2/h7-9H,3-6H2,1-2H3
InChIKeyMKFWJZIVBBSPEX-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.89
Rot. Bonds5

About 6-hexanoyl-3-methyl-1,3-benzoxazol-2-one

6-hexanoyl-3-methyl-1,3-benzoxazol-2-one (PubChem CID 55053743) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 6-hexanoyl-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-hexanoyl-3-methyl-1,3-benzoxazol-2-one
PubChem CID55053743
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name6-hexanoyl-3-methyl-1,3-benzoxazol-2-one
SMILESCCCCCC(=O)c1ccc2c(c1)oc(=O)n2C
InChIInChI=1S/C14H17NO3/c1-3-4-5-6-12(16)10-7-8-11-13(9-10)18-14(17)15(11)2/h7-9H,3-6H2,1-2H3
InChIKeyMKFWJZIVBBSPEX-UHFFFAOYSA-N
XLogP2.89
TPSA52.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(4-aminobutanoyl)-3-methyl-1,3-benzoxazol-2-one
CID 82341275
4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-oxobutanenitrile
CID 116862125
1,3-dimethyl-5-octanoylbenzimidazol-2-one
CID 62298843
3-methyl-6-[2-(methylamino)acetyl]-1,3-benzoxazol-2-one
CID 13038876
6-(2-ethylhexanoyl)-3-methyl-1,3-benzoxazol-2-one
CID 62275018
3-methyl-6-[3-(2,2,2-trifluoroethoxy)propanoyl]-1,3-benzoxazol-2-one
CID 103206653
2-methyl-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-oxobutanoic acid
CID 15644560
3-nonyl-2-oxo-1,3-benzoxazole-6-carboxylic acid
CID 82062882
3-methyl-2-oxo-1,3-benzoxazole-6-carbohydrazide
CID 116843326
3-methyl-6-(4-pentanoyl-1,4-diazepane-1-carbonyl)-1,3-benzoxazol-2-one
CID 110806757
ethyl 2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2-oxoacetate
CID 55054066
3-methyl-6-(2-pyrimidin-2-ylacetyl)-1,3-benzoxazol-2-one
CID 116833080

Frequently Asked Questions

What is the IUPAC name of 6-hexanoyl-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-hexanoyl-3-methyl-1,3-benzoxazol-2-one (CID 55053743) is 6-hexanoyl-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-hexanoyl-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-hexanoyl-3-methyl-1,3-benzoxazol-2-one is CCCCCC(=O)c1ccc2c(c1)oc(=O)n2C.
What is the InChIKey of 6-hexanoyl-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is MKFWJZIVBBSPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-3-4-5-6-12(16)10-7-8-11-13(9-10)18-14(17)15(11)2/h7-9H,3-6H2,1-2H3.
What are the key properties of 6-hexanoyl-3-methyl-1,3-benzoxazol-2-one?
6-hexanoyl-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 247.29 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hexanoyl-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 55053743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).