N-(2,2-dimethyl-6-methylidene-5-oxocyclohex-3-en-1-yl)butanamide

C13H19NO2 — CID 18320112

IUPACN-(2,2-dimethyl-6-methylidene-5-oxocyclohex-3-en-1-yl)butanamide
SMILESC=C1C(=O)C=CC(C)(C)C1NC(=O)CCC
InChIInChI=1S/C13H19NO2/c1-5-6-11(16)14-12-9(2)10(15)7-8-13(12,3)4/h7-8,12H,2,5-6H2,1,3-4H3,(H,14,16)
InChIKeyODHUNXNNQHSFDJ-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.99
Rot. Bonds3

About N-(2,2-dimethyl-6-methylidene-5-oxocyclohex-3-en-1-yl)butanamide

N-(2,2-dimethyl-6-methylidene-5-oxocyclohex-3-en-1-yl)butanamide (PubChem CID 18320112) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is N-(2,2-dimethyl-6-methylidene-5-oxocyclohex-3-en-1-yl)butanamide.

Molecular Properties

Compound NameN-(2,2-dimethyl-6-methylidene-5-oxocyclohex-3-en-1-yl)butanamide
PubChem CID18320112
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC NameN-(2,2-dimethyl-6-methylidene-5-oxocyclohex-3-en-1-yl)butanamide
SMILESC=C1C(=O)C=CC(C)(C)C1NC(=O)CCC
InChIInChI=1S/C13H19NO2/c1-5-6-11(16)14-12-9(2)10(15)7-8-13(12,3)4/h7-8,12H,2,5-6H2,1,3-4H3,(H,14,16)
InChIKeyODHUNXNNQHSFDJ-UHFFFAOYSA-N
XLogP1.99
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethyl-6-methylidene-5-oxocyclohex-3-en-1-yl)butanamide?
The IUPAC name of N-(2,2-dimethyl-6-methylidene-5-oxocyclohex-3-en-1-yl)butanamide (CID 18320112) is N-(2,2-dimethyl-6-methylidene-5-oxocyclohex-3-en-1-yl)butanamide.
What is the SMILES notation for N-(2,2-dimethyl-6-methylidene-5-oxocyclohex-3-en-1-yl)butanamide?
The canonical SMILES for N-(2,2-dimethyl-6-methylidene-5-oxocyclohex-3-en-1-yl)butanamide is C=C1C(=O)C=CC(C)(C)C1NC(=O)CCC.
What is the InChIKey of N-(2,2-dimethyl-6-methylidene-5-oxocyclohex-3-en-1-yl)butanamide?
The InChIKey is ODHUNXNNQHSFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-5-6-11(16)14-12-9(2)10(15)7-8-13(12,3)4/h7-8,12H,2,5-6H2,1,3-4H3,(H,14,16).
What are the key properties of N-(2,2-dimethyl-6-methylidene-5-oxocyclohex-3-en-1-yl)butanamide?
N-(2,2-dimethyl-6-methylidene-5-oxocyclohex-3-en-1-yl)butanamide has a molecular weight of 221.30 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethyl-6-methylidene-5-oxocyclohex-3-en-1-yl)butanamide is sourced from PubChem (CID 18320112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).