6-(1-hydroxydecyl)-3H-1,3-benzoxazol-2-one

C17H25NO3 — CID 65426000

IUPAC6-(1-hydroxydecyl)-3H-1,3-benzoxazol-2-one
SMILESCCCCCCCCCC(O)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C17H25NO3/c1-2-3-4-5-6-7-8-9-15(19)13-10-11-14-16(12-13)21-17(20)18-14/h10-12,15,19H,2-9H2,1H3,(H,18,20)
InChIKeyYYGORKVYCRGBML-UHFFFAOYSA-N
MW291.39 g/mol
LogP4.30
Rot. Bonds9

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

6-(1-hydroxydecyl)-3H-1,3-benzoxazol-2-one (PubChem CID 65426000) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 6-(1-hydroxydecyl)-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-(1-hydroxydecyl)-3H-1,3-benzoxazol-2-one
PubChem CID65426000
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name6-(1-hydroxydecyl)-3H-1,3-benzoxazol-2-one
SMILESCCCCCCCCCC(O)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C17H25NO3/c1-2-3-4-5-6-7-8-9-15(19)13-10-11-14-16(12-13)21-17(20)18-14/h10-12,15,19H,2-9H2,1H3,(H,18,20)
InChIKeyYYGORKVYCRGBML-UHFFFAOYSA-N
XLogP4.30
TPSA66.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(1-hydroxybutyl)-3H-1,3-benzoxazol-2-one
CID 61089511
6-(1-chlorodecyl)-3H-1,3-benzoxazol-2-one
CID 65426013
5-hydroxy-5-(2-oxo-3H-1,3-benzoxazol-6-yl)pentanoic acid
CID 43322377
6-(1-hydroxyoctyl)-1,4-dihydroquinoxaline-2,3-dione
CID 61089199
6-(1-hydroxy-2-oxobutyl)-3H-1,3-benzoxazol-2-one
CID 116835871
6-[(4-ethoxyphenyl)-hydroxymethyl]-3H-1,3-benzoxazol-2-one
CID 61087841
6-[2-(3,4-dichlorophenyl)-1-hydroxyethyl]-3H-1,3-benzoxazol-2-one
CID 63047192
6-[2-[butyl(methyl)amino]-1-chloroethyl]-3H-1,3-benzoxazol-2-one
CID 82214976
6-(1-bromo-2-oxopropyl)-3H-1,3-benzoxazol-2-one
CID 116859829
6-(1-methylsulfanylethyl)-3H-1,3-benzoxazol-2-one
CID 126621176
5-(1-hydroxy-3-sulfanylpropyl)-3H-1,3-benzoxazol-2-one
CID 116831038
1-(9H-carbazol-3-yl)hexan-1-ol
CID 61088660

Frequently Asked Questions

What is the IUPAC name of 6-(1-hydroxydecyl)-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-(1-hydroxydecyl)-3H-1,3-benzoxazol-2-one (CID 65426000) is 6-(1-hydroxydecyl)-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-(1-hydroxydecyl)-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-(1-hydroxydecyl)-3H-1,3-benzoxazol-2-one is CCCCCCCCCC(O)c1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 6-(1-hydroxydecyl)-3H-1,3-benzoxazol-2-one?
The InChIKey is YYGORKVYCRGBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-2-3-4-5-6-7-8-9-15(19)13-10-11-14-16(12-13)21-17(20)18-14/h10-12,15,19H,2-9H2,1H3,(H,18,20).
What are the key properties of 6-(1-hydroxydecyl)-3H-1,3-benzoxazol-2-one?
6-(1-hydroxydecyl)-3H-1,3-benzoxazol-2-one has a molecular weight of 291.39 g/mol, XLogP of 4.30, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-hydroxydecyl)-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 65426000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).