6-(1-hydroxy-3,3-dimethylbutyl)-3-propyl-1,3-benzoxazol-2-one

C16H23NO3 — CID 62298658

IUPAC6-(1-hydroxy-3,3-dimethylbutyl)-3-propyl-1,3-benzoxazol-2-one
SMILESCCCn1c(=O)oc2cc(C(O)CC(C)(C)C)ccc21
InChIInChI=1S/C16H23NO3/c1-5-8-17-12-7-6-11(9-14(12)20-15(17)19)13(18)10-16(2,3)4/h6-7,9,13,18H,5,8,10H2,1-4H3
InChIKeyXWZXHYFPTCDCLV-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.47
Rot. Bonds4

About 6-(1-hydroxy-3,3-dimethylbutyl)-3-propyl-1,3-benzoxazol-2-one

6-(1-hydroxy-3,3-dimethylbutyl)-3-propyl-1,3-benzoxazol-2-one (PubChem CID 62298658) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 6-(1-hydroxy-3,3-dimethylbutyl)-3-propyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-(1-hydroxy-3,3-dimethylbutyl)-3-propyl-1,3-benzoxazol-2-one
PubChem CID62298658
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name6-(1-hydroxy-3,3-dimethylbutyl)-3-propyl-1,3-benzoxazol-2-one
SMILESCCCn1c(=O)oc2cc(C(O)CC(C)(C)C)ccc21
InChIInChI=1S/C16H23NO3/c1-5-8-17-12-7-6-11(9-14(12)20-15(17)19)13(18)10-16(2,3)4/h6-7,9,13,18H,5,8,10H2,1-4H3
InChIKeyXWZXHYFPTCDCLV-UHFFFAOYSA-N
XLogP3.47
TPSA55.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[3,3-dimethyl-1-(methylamino)butyl]-3-propyl-1,3-benzoxazol-2-one
CID 62299894
6-(4-amino-1-hydroxybutyl)-3-propyl-1,3-benzoxazol-2-one
CID 82341307
6-(2-cyclopentyl-1-hydroxyethyl)-3-propyl-1,3-benzoxazol-2-one
CID 62299898
4-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)-4-hydroxy-2,2-dimethylbutanoic acid
CID 65297645
6-(1-aminoethyl)-3-propyl-1,3-benzoxazol-2-one
CID 62300066
6-(1-chloroethyl)-3-propyl-1,3-benzoxazol-2-one
CID 62300248
6-[(1S)-1-aminopropyl]-3-propyl-1,3-benzoxazol-2-one
CID 82758221
6-[1-hydroxy-2-(oxolan-2-yl)ethyl]-3-propyl-1,3-benzoxazol-2-one
CID 65157944
6-(1-hydroxy-2-methylsulfonylpropyl)-3-propyl-1,3-benzoxazol-2-one
CID 104521176
6-(1-chloro-2-ethylbutyl)-3-propyl-1,3-benzoxazol-2-one
CID 63444227
6-[hydroxy-(2-methylfuran-3-yl)methyl]-3-propyl-1,3-benzoxazol-2-one
CID 62300581
5-hydroxy-3,3-dimethyl-5-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)pentanoic acid
CID 62933845

Frequently Asked Questions

What is the IUPAC name of 6-(1-hydroxy-3,3-dimethylbutyl)-3-propyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-(1-hydroxy-3,3-dimethylbutyl)-3-propyl-1,3-benzoxazol-2-one (CID 62298658) is 6-(1-hydroxy-3,3-dimethylbutyl)-3-propyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-(1-hydroxy-3,3-dimethylbutyl)-3-propyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-(1-hydroxy-3,3-dimethylbutyl)-3-propyl-1,3-benzoxazol-2-one is CCCn1c(=O)oc2cc(C(O)CC(C)(C)C)ccc21.
What is the InChIKey of 6-(1-hydroxy-3,3-dimethylbutyl)-3-propyl-1,3-benzoxazol-2-one?
The InChIKey is XWZXHYFPTCDCLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-5-8-17-12-7-6-11(9-14(12)20-15(17)19)13(18)10-16(2,3)4/h6-7,9,13,18H,5,8,10H2,1-4H3.
What are the key properties of 6-(1-hydroxy-3,3-dimethylbutyl)-3-propyl-1,3-benzoxazol-2-one?
6-(1-hydroxy-3,3-dimethylbutyl)-3-propyl-1,3-benzoxazol-2-one has a molecular weight of 277.36 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-hydroxy-3,3-dimethylbutyl)-3-propyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 62298658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).