6-(2-ethylhexanoyl)-3-methyl-1,3-benzoxazol-2-one

C16H21NO3 — CID 62275018

IUPAC6-(2-ethylhexanoyl)-3-methyl-1,3-benzoxazol-2-one
SMILESCCCCC(CC)C(=O)c1ccc2c(c1)oc(=O)n2C
InChIInChI=1S/C16H21NO3/c1-4-6-7-11(5-2)15(18)12-8-9-13-14(10-12)20-16(19)17(13)3/h8-11H,4-7H2,1-3H3
InChIKeyLXSCJIBRBGWHSS-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.53
Rot. Bonds6

About 6-(2-ethylhexanoyl)-3-methyl-1,3-benzoxazol-2-one

6-(2-ethylhexanoyl)-3-methyl-1,3-benzoxazol-2-one (PubChem CID 62275018) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 6-(2-ethylhexanoyl)-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-(2-ethylhexanoyl)-3-methyl-1,3-benzoxazol-2-one
PubChem CID62275018
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name6-(2-ethylhexanoyl)-3-methyl-1,3-benzoxazol-2-one
SMILESCCCCC(CC)C(=O)c1ccc2c(c1)oc(=O)n2C
InChIInChI=1S/C16H21NO3/c1-4-6-7-11(5-2)15(18)12-8-9-13-14(10-12)20-16(19)17(13)3/h8-11H,4-7H2,1-3H3
InChIKeyLXSCJIBRBGWHSS-UHFFFAOYSA-N
XLogP3.53
TPSA52.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(2-ethylhexanoyl)-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-(2-ethylhexanoyl)-3-methyl-1,3-benzoxazol-2-one (CID 62275018) is 6-(2-ethylhexanoyl)-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-(2-ethylhexanoyl)-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-(2-ethylhexanoyl)-3-methyl-1,3-benzoxazol-2-one is CCCCC(CC)C(=O)c1ccc2c(c1)oc(=O)n2C.
What is the InChIKey of 6-(2-ethylhexanoyl)-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is LXSCJIBRBGWHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-4-6-7-11(5-2)15(18)12-8-9-13-14(10-12)20-16(19)17(13)3/h8-11H,4-7H2,1-3H3.
What are the key properties of 6-(2-ethylhexanoyl)-3-methyl-1,3-benzoxazol-2-one?
6-(2-ethylhexanoyl)-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 275.35 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-ethylhexanoyl)-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 62275018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).