(3E)-4-(diethylamino)-5-methylhexa-3,5-dien-2-one

C11H19NO — CID 121220213

IUPAC(3E)-4-(diethylamino)-5-methylhexa-3,5-dien-2-one
SMILESC=C(C)/C(=C\C(C)=O)N(CC)CC
InChIInChI=1S/C11H19NO/c1-6-12(7-2)11(9(3)4)8-10(5)13/h8H,3,6-7H2,1-2,4-5H3/b11-8+
InChIKeyMTRAXYMMWJIYPD-DHZHZOJOSA-N
MW181.28 g/mol
LogP2.38
Rot. Bonds5

About (3E)-4-(diethylamino)-5-methylhexa-3,5-dien-2-one

(3E)-4-(diethylamino)-5-methylhexa-3,5-dien-2-one (PubChem CID 121220213) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is (3E)-4-(diethylamino)-5-methylhexa-3,5-dien-2-one.

Molecular Properties

Compound Name(3E)-4-(diethylamino)-5-methylhexa-3,5-dien-2-one
PubChem CID121220213
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name(3E)-4-(diethylamino)-5-methylhexa-3,5-dien-2-one
SMILESC=C(C)/C(=C\C(C)=O)N(CC)CC
InChIInChI=1S/C11H19NO/c1-6-12(7-2)11(9(3)4)8-10(5)13/h8H,3,6-7H2,1-2,4-5H3/b11-8+
InChIKeyMTRAXYMMWJIYPD-DHZHZOJOSA-N
XLogP2.38
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-N,N-diethyl-5-methyl-2-methylidenehexa-3,5-dienamide
CID 156853441
N,N-diethyl-4,4,4-trifluoro-3-methylbut-2-enamide
CID 2752549
N,N,2,2-tetraethylbutanamide
CID 12732157
N,N-diethyl-2,2-difluoro-2-(pentafluoro-λ6-sulfanyl)acetamide
CID 102129744
(Z)-4-methylhex-3-en-2-one
CID 12930146
acetic acid;N,N-diethylacetamide
CID 174447974
2-bromo-N-ethyl-2-methyl-N-prop-2-enylpropanamide
CID 114329005
N,N-diethyl-8-methylnon-7-enamide
CID 11458780
N-ethyl-N-[[4-[[ethyl(2-methylprop-2-enoyl)amino]methyl]cyclohexyl]methyl]-2-methylprop-2-enamide
CID 23534016
N-ethyl-2-methyl-N-(2-methylprop-2-enyl)propanamide
CID 60660134
3-[ethyl(prop-2-enyl)amino]-2,2-dimethyl-3-oxopropanoic acid
CID 82821512
N-ethyl-N-(2-oxoethyl)acetamide
CID 23525604

Frequently Asked Questions

What is the IUPAC name of (3E)-4-(diethylamino)-5-methylhexa-3,5-dien-2-one?
The IUPAC name of (3E)-4-(diethylamino)-5-methylhexa-3,5-dien-2-one (CID 121220213) is (3E)-4-(diethylamino)-5-methylhexa-3,5-dien-2-one.
What is the SMILES notation for (3E)-4-(diethylamino)-5-methylhexa-3,5-dien-2-one?
The canonical SMILES for (3E)-4-(diethylamino)-5-methylhexa-3,5-dien-2-one is C=C(C)/C(=C\C(C)=O)N(CC)CC.
What is the InChIKey of (3E)-4-(diethylamino)-5-methylhexa-3,5-dien-2-one?
The InChIKey is MTRAXYMMWJIYPD-DHZHZOJOSA-N. The full InChI is InChI=1S/C11H19NO/c1-6-12(7-2)11(9(3)4)8-10(5)13/h8H,3,6-7H2,1-2,4-5H3/b11-8+.
What are the key properties of (3E)-4-(diethylamino)-5-methylhexa-3,5-dien-2-one?
(3E)-4-(diethylamino)-5-methylhexa-3,5-dien-2-one has a molecular weight of 181.28 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-(diethylamino)-5-methylhexa-3,5-dien-2-one is sourced from PubChem (CID 121220213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).