(E)-2,4,4-trimethyl-6-oxohept-2-enamide

C10H17NO2 — CID 88789893

IUPAC(E)-2,4,4-trimethyl-6-oxohept-2-enamide
SMILESCC(=O)CC(C)(C)/C=C(\C)C(N)=O
InChIInChI=1S/C10H17NO2/c1-7(9(11)13)5-10(3,4)6-8(2)12/h5H,6H2,1-4H3,(H2,11,13)/b7-5+
InChIKeyBODHDGFMWRFULJ-FNORWQNLSA-N
MW183.25 g/mol
LogP1.42
Rot. Bonds4

About (E)-2,4,4-trimethyl-6-oxohept-2-enamide

(E)-2,4,4-trimethyl-6-oxohept-2-enamide (PubChem CID 88789893) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is (E)-2,4,4-trimethyl-6-oxohept-2-enamide.

Molecular Properties

Compound Name(E)-2,4,4-trimethyl-6-oxohept-2-enamide
PubChem CID88789893
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name(E)-2,4,4-trimethyl-6-oxohept-2-enamide
SMILESCC(=O)CC(C)(C)/C=C(\C)C(N)=O
InChIInChI=1S/C10H17NO2/c1-7(9(11)13)5-10(3,4)6-8(2)12/h5H,6H2,1-4H3,(H2,11,13)/b7-5+
InChIKeyBODHDGFMWRFULJ-FNORWQNLSA-N
XLogP1.42
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.42
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 (E)-2,4,4-trimethyl-6-oxohept-2-enamide?
The IUPAC name of (E)-2,4,4-trimethyl-6-oxohept-2-enamide (CID 88789893) is (E)-2,4,4-trimethyl-6-oxohept-2-enamide.
What is the SMILES notation for (E)-2,4,4-trimethyl-6-oxohept-2-enamide?
The canonical SMILES for (E)-2,4,4-trimethyl-6-oxohept-2-enamide is CC(=O)CC(C)(C)/C=C(\C)C(N)=O.
What is the InChIKey of (E)-2,4,4-trimethyl-6-oxohept-2-enamide?
The InChIKey is BODHDGFMWRFULJ-FNORWQNLSA-N. The full InChI is InChI=1S/C10H17NO2/c1-7(9(11)13)5-10(3,4)6-8(2)12/h5H,6H2,1-4H3,(H2,11,13)/b7-5+.
What are the key properties of (E)-2,4,4-trimethyl-6-oxohept-2-enamide?
(E)-2,4,4-trimethyl-6-oxohept-2-enamide has a molecular weight of 183.25 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,4,4-trimethyl-6-oxohept-2-enamide is sourced from PubChem (CID 88789893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).