6-(1-hydroxy-2-propylpentyl)-3-methyl-1,3-benzoxazol-2-one

C16H23NO3 — CID 82987811

IUPAC6-(1-hydroxy-2-propylpentyl)-3-methyl-1,3-benzoxazol-2-one
SMILESCCCC(CCC)C(O)c1ccc2c(c1)oc(=O)n2C
InChIInChI=1S/C16H23NO3/c1-4-6-11(7-5-2)15(18)12-8-9-13-14(10-12)20-16(19)17(13)3/h8-11,15,18H,4-7H2,1-3H3
InChIKeyUXXCXFIHEUBPSB-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.38
Rot. Bonds6

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

6-(1-hydroxy-2-propylpentyl)-3-methyl-1,3-benzoxazol-2-one (PubChem CID 82987811) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 6-(1-hydroxy-2-propylpentyl)-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-(1-hydroxy-2-propylpentyl)-3-methyl-1,3-benzoxazol-2-one
PubChem CID82987811
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name6-(1-hydroxy-2-propylpentyl)-3-methyl-1,3-benzoxazol-2-one
SMILESCCCC(CCC)C(O)c1ccc2c(c1)oc(=O)n2C
InChIInChI=1S/C16H23NO3/c1-4-6-11(7-5-2)15(18)12-8-9-13-14(10-12)20-16(19)17(13)3/h8-11,15,18H,4-7H2,1-3H3
InChIKeyUXXCXFIHEUBPSB-UHFFFAOYSA-N
XLogP3.38
TPSA55.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(4-amino-1-hydroxybutyl)-3-methyl-1,3-benzoxazol-2-one
CID 82341274
6-(1-bromo-2-ethylbutyl)-3-methyl-1,3-benzoxazol-2-one
CID 62298969
6-(1-aminononyl)-3-methyl-1,3-benzoxazol-2-one
CID 65447465
6-(1-chloro-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one
CID 62300717
3-methyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-1,3-benzoxazol-2-one
CID 62298959
6-(1-bromo-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one
CID 62301096
6-[(2,2-dimethylcyclopropyl)-hydroxymethyl]-3-methyl-1,3-benzoxazol-2-one
CID 107002512
6-(1-hydroxy-2-morpholin-4-ylpropyl)-3-methyl-1,3-benzoxazol-2-one
CID 11011781
6-[1-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-3-methyl-1,3-benzoxazol-2-one
CID 14751625
6-(1-hydroxy-3-piperidin-1-ylpropyl)-3-methyl-1,3-benzoxazol-2-one
CID 14751624
6-[2-(hydroxymethyl)-1-(methylamino)butyl]-3-methyl-1,3-benzoxazol-2-one
CID 116959922
1-[hydroxy-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]cyclopropane-1-carboxylic acid
CID 116836340

Frequently Asked Questions

What is the IUPAC name of 6-(1-hydroxy-2-propylpentyl)-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-(1-hydroxy-2-propylpentyl)-3-methyl-1,3-benzoxazol-2-one (CID 82987811) is 6-(1-hydroxy-2-propylpentyl)-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-(1-hydroxy-2-propylpentyl)-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-(1-hydroxy-2-propylpentyl)-3-methyl-1,3-benzoxazol-2-one is CCCC(CCC)C(O)c1ccc2c(c1)oc(=O)n2C.
What is the InChIKey of 6-(1-hydroxy-2-propylpentyl)-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is UXXCXFIHEUBPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-4-6-11(7-5-2)15(18)12-8-9-13-14(10-12)20-16(19)17(13)3/h8-11,15,18H,4-7H2,1-3H3.
What are the key properties of 6-(1-hydroxy-2-propylpentyl)-3-methyl-1,3-benzoxazol-2-one?
6-(1-hydroxy-2-propylpentyl)-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 277.36 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-hydroxy-2-propylpentyl)-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 82987811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).