3-methyl-4-(2-methylpropylamino)hexa-4,5-dien-2-one

C11H19NO — CID 176534164

IUPAC3-methyl-4-(2-methylpropylamino)hexa-4,5-dien-2-one
SMILESC=C=C(NCC(C)C)C(C)C(C)=O
InChIInChI=1S/C11H19NO/c1-6-11(9(4)10(5)13)12-7-8(2)3/h8-9,12H,1,7H2,2-5H3
InChIKeyBUEVELPPKCVSTP-UHFFFAOYSA-N
MW181.28 g/mol
LogP2.13
Rot. Bonds5

About 3-methyl-4-(2-methylpropylamino)hexa-4,5-dien-2-one

3-methyl-4-(2-methylpropylamino)hexa-4,5-dien-2-one (PubChem CID 176534164) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 3-methyl-4-(2-methylpropylamino)hexa-4,5-dien-2-one.

Molecular Properties

Compound Name3-methyl-4-(2-methylpropylamino)hexa-4,5-dien-2-one
PubChem CID176534164
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name3-methyl-4-(2-methylpropylamino)hexa-4,5-dien-2-one
SMILESC=C=C(NCC(C)C)C(C)C(C)=O
InChIInChI=1S/C11H19NO/c1-6-11(9(4)10(5)13)12-7-8(2)3/h8-9,12H,1,7H2,2-5H3
InChIKeyBUEVELPPKCVSTP-UHFFFAOYSA-N
XLogP2.13
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2-methylpropylamino)hexa-4,5-dien-2-one?
The IUPAC name of 3-methyl-4-(2-methylpropylamino)hexa-4,5-dien-2-one (CID 176534164) is 3-methyl-4-(2-methylpropylamino)hexa-4,5-dien-2-one.
What is the SMILES notation for 3-methyl-4-(2-methylpropylamino)hexa-4,5-dien-2-one?
The canonical SMILES for 3-methyl-4-(2-methylpropylamino)hexa-4,5-dien-2-one is C=C=C(NCC(C)C)C(C)C(C)=O.
What is the InChIKey of 3-methyl-4-(2-methylpropylamino)hexa-4,5-dien-2-one?
The InChIKey is BUEVELPPKCVSTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO/c1-6-11(9(4)10(5)13)12-7-8(2)3/h8-9,12H,1,7H2,2-5H3.
What are the key properties of 3-methyl-4-(2-methylpropylamino)hexa-4,5-dien-2-one?
3-methyl-4-(2-methylpropylamino)hexa-4,5-dien-2-one has a molecular weight of 181.28 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2-methylpropylamino)hexa-4,5-dien-2-one is sourced from PubChem (CID 176534164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).