N-[1-(5,5-dimethyl-3-oxocyclohexen-1-yl)ethenyl]acetamide

C12H17NO2 — CID 34178854

IUPACN-[1-(5,5-dimethyl-3-oxocyclohexen-1-yl)ethenyl]acetamide
SMILESC=C(NC(C)=O)C1=CC(=O)CC(C)(C)C1
InChIInChI=1S/C12H17NO2/c1-8(13-9(2)14)10-5-11(15)7-12(3,4)6-10/h5H,1,6-7H2,2-4H3,(H,13,14)
InChIKeyVBUJSINFSWPPKS-UHFFFAOYSA-N
MW207.27 g/mol
LogP1.95
Rot. Bonds2

About N-[1-(5,5-dimethyl-3-oxocyclohexen-1-yl)ethenyl]acetamide

N-[1-(5,5-dimethyl-3-oxocyclohexen-1-yl)ethenyl]acetamide (PubChem CID 34178854) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is N-[1-(5,5-dimethyl-3-oxocyclohexen-1-yl)ethenyl]acetamide.

Molecular Properties

Compound NameN-[1-(5,5-dimethyl-3-oxocyclohexen-1-yl)ethenyl]acetamide
PubChem CID34178854
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC NameN-[1-(5,5-dimethyl-3-oxocyclohexen-1-yl)ethenyl]acetamide
SMILESC=C(NC(C)=O)C1=CC(=O)CC(C)(C)C1
InChIInChI=1S/C12H17NO2/c1-8(13-9(2)14)10-5-11(15)7-12(3,4)6-10/h5H,1,6-7H2,2-4H3,(H,13,14)
InChIKeyVBUJSINFSWPPKS-UHFFFAOYSA-N
XLogP1.95
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[1-(5,5-dimethyl-3-oxocyclohexen-1-yl)ethenyl]acetamide?
The IUPAC name of N-[1-(5,5-dimethyl-3-oxocyclohexen-1-yl)ethenyl]acetamide (CID 34178854) is N-[1-(5,5-dimethyl-3-oxocyclohexen-1-yl)ethenyl]acetamide.
What is the SMILES notation for N-[1-(5,5-dimethyl-3-oxocyclohexen-1-yl)ethenyl]acetamide?
The canonical SMILES for N-[1-(5,5-dimethyl-3-oxocyclohexen-1-yl)ethenyl]acetamide is C=C(NC(C)=O)C1=CC(=O)CC(C)(C)C1.
What is the InChIKey of N-[1-(5,5-dimethyl-3-oxocyclohexen-1-yl)ethenyl]acetamide?
The InChIKey is VBUJSINFSWPPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-8(13-9(2)14)10-5-11(15)7-12(3,4)6-10/h5H,1,6-7H2,2-4H3,(H,13,14).
What are the key properties of N-[1-(5,5-dimethyl-3-oxocyclohexen-1-yl)ethenyl]acetamide?
N-[1-(5,5-dimethyl-3-oxocyclohexen-1-yl)ethenyl]acetamide has a molecular weight of 207.27 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5,5-dimethyl-3-oxocyclohexen-1-yl)ethenyl]acetamide is sourced from PubChem (CID 34178854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).