6,6-dimethyl-3-propan-2-ylcyclohepta[d][1,3]oxazol-2-one

C13H17NO2 — CID 145369366

IUPAC6,6-dimethyl-3-propan-2-ylcyclohepta[d][1,3]oxazol-2-one
SMILESCC(C)n1c2c(oc1=O)C=CC(C)(C)C=C2
InChIInChI=1S/C13H17NO2/c1-9(2)14-10-5-7-13(3,4)8-6-11(10)16-12(14)15/h5-9H,1-4H3
InChIKeyVYDHIRNFIWKBRW-UHFFFAOYSA-N
MW219.28 g/mol
LogP3.09
Rot. Bonds1

About 6,6-dimethyl-3-propan-2-ylcyclohepta[d][1,3]oxazol-2-one

6,6-dimethyl-3-propan-2-ylcyclohepta[d][1,3]oxazol-2-one (PubChem CID 145369366) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 6,6-dimethyl-3-propan-2-ylcyclohepta[d][1,3]oxazol-2-one.

Molecular Properties

Compound Name6,6-dimethyl-3-propan-2-ylcyclohepta[d][1,3]oxazol-2-one
PubChem CID145369366
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name6,6-dimethyl-3-propan-2-ylcyclohepta[d][1,3]oxazol-2-one
SMILESCC(C)n1c2c(oc1=O)C=CC(C)(C)C=C2
InChIInChI=1S/C13H17NO2/c1-9(2)14-10-5-7-13(3,4)8-6-11(10)16-12(14)15/h5-9H,1-4H3
InChIKeyVYDHIRNFIWKBRW-UHFFFAOYSA-N
XLogP3.09
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-3-propan-2-ylcyclohepta[d][1,3]oxazol-2-one?
The IUPAC name of 6,6-dimethyl-3-propan-2-ylcyclohepta[d][1,3]oxazol-2-one (CID 145369366) is 6,6-dimethyl-3-propan-2-ylcyclohepta[d][1,3]oxazol-2-one.
What is the SMILES notation for 6,6-dimethyl-3-propan-2-ylcyclohepta[d][1,3]oxazol-2-one?
The canonical SMILES for 6,6-dimethyl-3-propan-2-ylcyclohepta[d][1,3]oxazol-2-one is CC(C)n1c2c(oc1=O)C=CC(C)(C)C=C2.
What is the InChIKey of 6,6-dimethyl-3-propan-2-ylcyclohepta[d][1,3]oxazol-2-one?
The InChIKey is VYDHIRNFIWKBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-9(2)14-10-5-7-13(3,4)8-6-11(10)16-12(14)15/h5-9H,1-4H3.
What are the key properties of 6,6-dimethyl-3-propan-2-ylcyclohepta[d][1,3]oxazol-2-one?
6,6-dimethyl-3-propan-2-ylcyclohepta[d][1,3]oxazol-2-one has a molecular weight of 219.28 g/mol, XLogP of 3.09, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-3-propan-2-ylcyclohepta[d][1,3]oxazol-2-one is sourced from PubChem (CID 145369366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).