(E)-6-[bis(2-methoxyethyl)amino]-2-methylhex-4-en-3-one

C13H25NO3 — CID 137471183

IUPAC(E)-6-[bis(2-methoxyethyl)amino]-2-methylhex-4-en-3-one
SMILESCOCCN(C/C=C/C(=O)C(C)C)CCOC
InChIInChI=1S/C13H25NO3/c1-12(2)13(15)6-5-7-14(8-10-16-3)9-11-17-4/h5-6,12H,7-11H2,1-4H3/b6-5+
InChIKeyIAVVUJGWMOLISO-AATRIKPKSA-N
MW243.35 g/mol
LogP1.36
Rot. Bonds10

About (E)-6-[bis(2-methoxyethyl)amino]-2-methylhex-4-en-3-one

(E)-6-[bis(2-methoxyethyl)amino]-2-methylhex-4-en-3-one (PubChem CID 137471183) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is (E)-6-[bis(2-methoxyethyl)amino]-2-methylhex-4-en-3-one.

Molecular Properties

Compound Name(E)-6-[bis(2-methoxyethyl)amino]-2-methylhex-4-en-3-one
PubChem CID137471183
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name(E)-6-[bis(2-methoxyethyl)amino]-2-methylhex-4-en-3-one
SMILESCOCCN(C/C=C/C(=O)C(C)C)CCOC
InChIInChI=1S/C13H25NO3/c1-12(2)13(15)6-5-7-14(8-10-16-3)9-11-17-4/h5-6,12H,7-11H2,1-4H3/b6-5+
InChIKeyIAVVUJGWMOLISO-AATRIKPKSA-N
XLogP1.36
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-6-[bis(2-methoxyethyl)amino]-2-methylhex-4-en-3-one?
The IUPAC name of (E)-6-[bis(2-methoxyethyl)amino]-2-methylhex-4-en-3-one (CID 137471183) is (E)-6-[bis(2-methoxyethyl)amino]-2-methylhex-4-en-3-one.
What is the SMILES notation for (E)-6-[bis(2-methoxyethyl)amino]-2-methylhex-4-en-3-one?
The canonical SMILES for (E)-6-[bis(2-methoxyethyl)amino]-2-methylhex-4-en-3-one is COCCN(C/C=C/C(=O)C(C)C)CCOC.
What is the InChIKey of (E)-6-[bis(2-methoxyethyl)amino]-2-methylhex-4-en-3-one?
The InChIKey is IAVVUJGWMOLISO-AATRIKPKSA-N. The full InChI is InChI=1S/C13H25NO3/c1-12(2)13(15)6-5-7-14(8-10-16-3)9-11-17-4/h5-6,12H,7-11H2,1-4H3/b6-5+.
What are the key properties of (E)-6-[bis(2-methoxyethyl)amino]-2-methylhex-4-en-3-one?
(E)-6-[bis(2-methoxyethyl)amino]-2-methylhex-4-en-3-one has a molecular weight of 243.35 g/mol, XLogP of 1.36, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[bis(2-methoxyethyl)amino]-2-methylhex-4-en-3-one is sourced from PubChem (CID 137471183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).