(E)-4,7,7-trimethyl-6-methyliminooct-4-en-2-one

C12H21NO — CID 126727862

IUPAC(E)-4,7,7-trimethyl-6-methyliminooct-4-en-2-one
SMILESC/N=C(\C=C(/C)CC(C)=O)C(C)(C)C
InChIInChI=1S/C12H21NO/c1-9(7-10(2)14)8-11(13-6)12(3,4)5/h8H,7H2,1-6H3/b9-8+,13-11+
InChIKeyCWEPSIPBSSMVAH-VKTMSVCMSA-N
MW195.31 g/mol
LogP3.03
Rot. Bonds3

About (E)-4,7,7-trimethyl-6-methyliminooct-4-en-2-one

(E)-4,7,7-trimethyl-6-methyliminooct-4-en-2-one (PubChem CID 126727862) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is (E)-4,7,7-trimethyl-6-methyliminooct-4-en-2-one.

Molecular Properties

Compound Name(E)-4,7,7-trimethyl-6-methyliminooct-4-en-2-one
PubChem CID126727862
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name(E)-4,7,7-trimethyl-6-methyliminooct-4-en-2-one
SMILESC/N=C(\C=C(/C)CC(C)=O)C(C)(C)C
InChIInChI=1S/C12H21NO/c1-9(7-10(2)14)8-11(13-6)12(3,4)5/h8H,7H2,1-6H3/b9-8+,13-11+
InChIKeyCWEPSIPBSSMVAH-VKTMSVCMSA-N
XLogP3.03
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4,7,7-trimethyl-6-methyliminooct-4-en-2-one?
The IUPAC name of (E)-4,7,7-trimethyl-6-methyliminooct-4-en-2-one (CID 126727862) is (E)-4,7,7-trimethyl-6-methyliminooct-4-en-2-one.
What is the SMILES notation for (E)-4,7,7-trimethyl-6-methyliminooct-4-en-2-one?
The canonical SMILES for (E)-4,7,7-trimethyl-6-methyliminooct-4-en-2-one is C/N=C(\C=C(/C)CC(C)=O)C(C)(C)C.
What is the InChIKey of (E)-4,7,7-trimethyl-6-methyliminooct-4-en-2-one?
The InChIKey is CWEPSIPBSSMVAH-VKTMSVCMSA-N. The full InChI is InChI=1S/C12H21NO/c1-9(7-10(2)14)8-11(13-6)12(3,4)5/h8H,7H2,1-6H3/b9-8+,13-11+.
What are the key properties of (E)-4,7,7-trimethyl-6-methyliminooct-4-en-2-one?
(E)-4,7,7-trimethyl-6-methyliminooct-4-en-2-one has a molecular weight of 195.31 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,7,7-trimethyl-6-methyliminooct-4-en-2-one is sourced from PubChem (CID 126727862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).