(2E)-2-(dimethylaminomethylidene)-4-prop-2-enylcyclohexane-1,3-dione

C12H17NO2 — CID 66669177

IUPAC(2E)-2-(dimethylaminomethylidene)-4-prop-2-enylcyclohexane-1,3-dione
SMILESC=CCC1CCC(=O)/C(=C\N(C)C)C1=O
InChIInChI=1S/C12H17NO2/c1-4-5-9-6-7-11(14)10(12(9)15)8-13(2)3/h4,8-9H,1,5-7H2,2-3H3/b10-8+
InChIKeyPUZUJIRGKKYPAQ-CSKARUKUSA-N
MW207.27 g/mol
LogP1.56
Rot. Bonds3

About (2E)-2-(dimethylaminomethylidene)-4-prop-2-enylcyclohexane-1,3-dione

(2E)-2-(dimethylaminomethylidene)-4-prop-2-enylcyclohexane-1,3-dione (PubChem CID 66669177) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is (2E)-2-(dimethylaminomethylidene)-4-prop-2-enylcyclohexane-1,3-dione.

Molecular Properties

Compound Name(2E)-2-(dimethylaminomethylidene)-4-prop-2-enylcyclohexane-1,3-dione
PubChem CID66669177
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name(2E)-2-(dimethylaminomethylidene)-4-prop-2-enylcyclohexane-1,3-dione
SMILESC=CCC1CCC(=O)/C(=C\N(C)C)C1=O
InChIInChI=1S/C12H17NO2/c1-4-5-9-6-7-11(14)10(12(9)15)8-13(2)3/h4,8-9H,1,5-7H2,2-3H3/b10-8+
InChIKeyPUZUJIRGKKYPAQ-CSKARUKUSA-N
XLogP1.56
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-(dimethylaminomethylidene)-4-prop-2-enylcyclohexane-1,3-dione?
The IUPAC name of (2E)-2-(dimethylaminomethylidene)-4-prop-2-enylcyclohexane-1,3-dione (CID 66669177) is (2E)-2-(dimethylaminomethylidene)-4-prop-2-enylcyclohexane-1,3-dione.
What is the SMILES notation for (2E)-2-(dimethylaminomethylidene)-4-prop-2-enylcyclohexane-1,3-dione?
The canonical SMILES for (2E)-2-(dimethylaminomethylidene)-4-prop-2-enylcyclohexane-1,3-dione is C=CCC1CCC(=O)/C(=C\N(C)C)C1=O.
What is the InChIKey of (2E)-2-(dimethylaminomethylidene)-4-prop-2-enylcyclohexane-1,3-dione?
The InChIKey is PUZUJIRGKKYPAQ-CSKARUKUSA-N. The full InChI is InChI=1S/C12H17NO2/c1-4-5-9-6-7-11(14)10(12(9)15)8-13(2)3/h4,8-9H,1,5-7H2,2-3H3/b10-8+.
What are the key properties of (2E)-2-(dimethylaminomethylidene)-4-prop-2-enylcyclohexane-1,3-dione?
(2E)-2-(dimethylaminomethylidene)-4-prop-2-enylcyclohexane-1,3-dione has a molecular weight of 207.27 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(dimethylaminomethylidene)-4-prop-2-enylcyclohexane-1,3-dione is sourced from PubChem (CID 66669177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).