(4Z)-6-[2-methoxyethyl(methyl)amino]-3-methylidenehepta-4,6-dien-2-one

C12H19NO2 — CID 145493843

IUPAC(4Z)-6-[2-methoxyethyl(methyl)amino]-3-methylidenehepta-4,6-dien-2-one
SMILESC=C(/C=C\C(=C)N(C)CCOC)C(C)=O
InChIInChI=1S/C12H19NO2/c1-10(12(3)14)6-7-11(2)13(4)8-9-15-5/h6-7H,1-2,8-9H2,3-5H3/b7-6-
InChIKeyPFSMYZUXGCWNKX-SREVYHEPSA-N
MW209.29 g/mol
LogP1.78
Rot. Bonds7

About (4Z)-6-[2-methoxyethyl(methyl)amino]-3-methylidenehepta-4,6-dien-2-one

(4Z)-6-[2-methoxyethyl(methyl)amino]-3-methylidenehepta-4,6-dien-2-one (PubChem CID 145493843) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is (4Z)-6-[2-methoxyethyl(methyl)amino]-3-methylidenehepta-4,6-dien-2-one.

Molecular Properties

Compound Name(4Z)-6-[2-methoxyethyl(methyl)amino]-3-methylidenehepta-4,6-dien-2-one
PubChem CID145493843
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name(4Z)-6-[2-methoxyethyl(methyl)amino]-3-methylidenehepta-4,6-dien-2-one
SMILESC=C(/C=C\C(=C)N(C)CCOC)C(C)=O
InChIInChI=1S/C12H19NO2/c1-10(12(3)14)6-7-11(2)13(4)8-9-15-5/h6-7H,1-2,8-9H2,3-5H3/b7-6-
InChIKeyPFSMYZUXGCWNKX-SREVYHEPSA-N
XLogP1.78
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4Z)-6-[2-methoxyethyl(methyl)amino]-3-methylidenehepta-4,6-dien-2-one?
The IUPAC name of (4Z)-6-[2-methoxyethyl(methyl)amino]-3-methylidenehepta-4,6-dien-2-one (CID 145493843) is (4Z)-6-[2-methoxyethyl(methyl)amino]-3-methylidenehepta-4,6-dien-2-one.
What is the SMILES notation for (4Z)-6-[2-methoxyethyl(methyl)amino]-3-methylidenehepta-4,6-dien-2-one?
The canonical SMILES for (4Z)-6-[2-methoxyethyl(methyl)amino]-3-methylidenehepta-4,6-dien-2-one is C=C(/C=C\C(=C)N(C)CCOC)C(C)=O.
What is the InChIKey of (4Z)-6-[2-methoxyethyl(methyl)amino]-3-methylidenehepta-4,6-dien-2-one?
The InChIKey is PFSMYZUXGCWNKX-SREVYHEPSA-N. The full InChI is InChI=1S/C12H19NO2/c1-10(12(3)14)6-7-11(2)13(4)8-9-15-5/h6-7H,1-2,8-9H2,3-5H3/b7-6-.
What are the key properties of (4Z)-6-[2-methoxyethyl(methyl)amino]-3-methylidenehepta-4,6-dien-2-one?
(4Z)-6-[2-methoxyethyl(methyl)amino]-3-methylidenehepta-4,6-dien-2-one has a molecular weight of 209.29 g/mol, XLogP of 1.78, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-6-[2-methoxyethyl(methyl)amino]-3-methylidenehepta-4,6-dien-2-one is sourced from PubChem (CID 145493843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).