2-[(3,4-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-hydroxymethylidene]-5,5-dimethylcyclohexane-1,3-dione

C18H19NO5 — CID 20802557

IUPAC2-[(3,4-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-hydroxymethylidene]-5,5-dimethylcyclohexane-1,3-dione
SMILESCc1c(C(O)=C2C(=O)CC(C)(C)CC2=O)ccc2oc(=O)n(C)c12
InChIInChI=1S/C18H19NO5/c1-9-10(5-6-13-15(9)19(4)17(23)24-13)16(22)14-11(20)7-18(2,3)8-12(14)21/h5-6,22H,7-8H2,1-4H3
InChIKeyNDVQGGCQOLRKAW-UHFFFAOYSA-N
MW329.35 g/mol
LogP2.67
Rot. Bonds1

About 2-[(3,4-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-hydroxymethylidene]-5,5-dimethylcyclohexane-1,3-dione

2-[(3,4-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-hydroxymethylidene]-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 20802557) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is 2-[(3,4-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-hydroxymethylidene]-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[(3,4-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-hydroxymethylidene]-5,5-dimethylcyclohexane-1,3-dione
PubChem CID20802557
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Name2-[(3,4-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-hydroxymethylidene]-5,5-dimethylcyclohexane-1,3-dione
SMILESCc1c(C(O)=C2C(=O)CC(C)(C)CC2=O)ccc2oc(=O)n(C)c12
InChIInChI=1S/C18H19NO5/c1-9-10(5-6-13-15(9)19(4)17(23)24-13)16(22)14-11(20)7-18(2,3)8-12(14)21/h5-6,22H,7-8H2,1-4H3
InChIKeyNDVQGGCQOLRKAW-UHFFFAOYSA-N
XLogP2.67
TPSA89.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-hydroxymethylidene]-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-[(3,4-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-hydroxymethylidene]-5,5-dimethylcyclohexane-1,3-dione (CID 20802557) is 2-[(3,4-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-hydroxymethylidene]-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[(3,4-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-hydroxymethylidene]-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-[(3,4-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-hydroxymethylidene]-5,5-dimethylcyclohexane-1,3-dione is Cc1c(C(O)=C2C(=O)CC(C)(C)CC2=O)ccc2oc(=O)n(C)c12.
What is the InChIKey of 2-[(3,4-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-hydroxymethylidene]-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is NDVQGGCQOLRKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5/c1-9-10(5-6-13-15(9)19(4)17(23)24-13)16(22)14-11(20)7-18(2,3)8-12(14)21/h5-6,22H,7-8H2,1-4H3.
What are the key properties of 2-[(3,4-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-hydroxymethylidene]-5,5-dimethylcyclohexane-1,3-dione?
2-[(3,4-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-hydroxymethylidene]-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 329.35 g/mol, XLogP of 2.67, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-hydroxymethylidene]-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 20802557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).