3-[buta-1,3-dienyl(methyl)amino]-5,5-dimethyl-2-prop-1-en-2-ylcyclohex-2-en-1-one

C16H23NO — CID 123931760

IUPAC3-[buta-1,3-dienyl(methyl)amino]-5,5-dimethyl-2-prop-1-en-2-ylcyclohex-2-en-1-one
SMILESC=CC=CN(C)C1=C(C(=C)C)C(=O)CC(C)(C)C1
InChIInChI=1S/C16H23NO/c1-7-8-9-17(6)13-10-16(4,5)11-14(18)15(13)12(2)3/h7-9H,1-2,10-11H2,3-6H3
InChIKeyQHASDRUYEQNZPQ-UHFFFAOYSA-N
MW245.37 g/mol
LogP3.84
Rot. Bonds4

About 3-[buta-1,3-dienyl(methyl)amino]-5,5-dimethyl-2-prop-1-en-2-ylcyclohex-2-en-1-one

3-[buta-1,3-dienyl(methyl)amino]-5,5-dimethyl-2-prop-1-en-2-ylcyclohex-2-en-1-one (PubChem CID 123931760) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is 3-[buta-1,3-dienyl(methyl)amino]-5,5-dimethyl-2-prop-1-en-2-ylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[buta-1,3-dienyl(methyl)amino]-5,5-dimethyl-2-prop-1-en-2-ylcyclohex-2-en-1-one
PubChem CID123931760
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name3-[buta-1,3-dienyl(methyl)amino]-5,5-dimethyl-2-prop-1-en-2-ylcyclohex-2-en-1-one
SMILESC=CC=CN(C)C1=C(C(=C)C)C(=O)CC(C)(C)C1
InChIInChI=1S/C16H23NO/c1-7-8-9-17(6)13-10-16(4,5)11-14(18)15(13)12(2)3/h7-9H,1-2,10-11H2,3-6H3
InChIKeyQHASDRUYEQNZPQ-UHFFFAOYSA-N
XLogP3.84
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[buta-1,3-dienyl(methyl)amino]-5,5-dimethyl-2-prop-1-en-2-ylcyclohex-2-en-1-one with MolForge

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Related Compounds

2-Cyclohexenone,3-(N,N-dimethylamino)-5,5-dimethyl-
CID 141609
5,5-Dimethyl-3-(diethylamino)cyclohex-2-en-1-one
CID 144103
2,3-Ditert-butyl-1-methyl-5-propylpyridin-4-one
CID 23552353
2,6-Ditert-butyl-4-[2-(1,2-dimethyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-one
CID 58611339
2,6-Ditert-butyl-4-[2-(1-hexyl-2-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-one
CID 58611344
2,6-Dimethyl-4-(1-methyl-2-pyridinylidene)-5-propan-2-yloctan-3-one
CID 91364329
(2E)-1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]penta-2,4-dien-1-one
CID 117819316
(3E)-1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]hexa-3,5-dien-1-one
CID 122484613
(E)-1-(4,4-dimethyl-1-propan-2-yl-2,3-dihydropyridin-5-yl)hept-3-en-1-one
CID 122496596
1-(1-Tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-3-cyclohexa-1,5-dien-1-ylprop-2-en-1-one
CID 123456548
1-[4,4-Dimethyl-1-[1-(2-prop-1-enylcyclohexa-1,3-dien-1-yl)ethenyl]-2,3-dihydropyridin-5-yl]propan-1-one
CID 123650333
1-(1-Tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-5-cyclohepta-1,4,6-trien-1-yl-2,4-dimethylpentan-1-one
CID 123873395

Frequently Asked Questions

What is the IUPAC name of 3-[buta-1,3-dienyl(methyl)amino]-5,5-dimethyl-2-prop-1-en-2-ylcyclohex-2-en-1-one?
The IUPAC name of 3-[buta-1,3-dienyl(methyl)amino]-5,5-dimethyl-2-prop-1-en-2-ylcyclohex-2-en-1-one (CID 123931760) is 3-[buta-1,3-dienyl(methyl)amino]-5,5-dimethyl-2-prop-1-en-2-ylcyclohex-2-en-1-one.
What is the SMILES notation for 3-[buta-1,3-dienyl(methyl)amino]-5,5-dimethyl-2-prop-1-en-2-ylcyclohex-2-en-1-one?
The canonical SMILES for 3-[buta-1,3-dienyl(methyl)amino]-5,5-dimethyl-2-prop-1-en-2-ylcyclohex-2-en-1-one is C=CC=CN(C)C1=C(C(=C)C)C(=O)CC(C)(C)C1.
What is the InChIKey of 3-[buta-1,3-dienyl(methyl)amino]-5,5-dimethyl-2-prop-1-en-2-ylcyclohex-2-en-1-one?
The InChIKey is QHASDRUYEQNZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO/c1-7-8-9-17(6)13-10-16(4,5)11-14(18)15(13)12(2)3/h7-9H,1-2,10-11H2,3-6H3.
What are the key properties of 3-[buta-1,3-dienyl(methyl)amino]-5,5-dimethyl-2-prop-1-en-2-ylcyclohex-2-en-1-one?
3-[buta-1,3-dienyl(methyl)amino]-5,5-dimethyl-2-prop-1-en-2-ylcyclohex-2-en-1-one has a molecular weight of 245.37 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[buta-1,3-dienyl(methyl)amino]-5,5-dimethyl-2-prop-1-en-2-ylcyclohex-2-en-1-one is sourced from PubChem (CID 123931760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).