2-buta-2,3-dien-2-yl-2-(dimethylamino)cyclohexan-1-one

C12H19NO — CID 13153053

IUPAC2-buta-2,3-dien-2-yl-2-(dimethylamino)cyclohexan-1-one
SMILESC=C=C(C)C1(N(C)C)CCCCC1=O
InChIInChI=1S/C12H19NO/c1-5-10(2)12(13(3)4)9-7-6-8-11(12)14/h1,6-9H2,2-4H3
InChIKeyZCXPXFJVMBNOHW-UHFFFAOYSA-N
MW193.29 g/mol
LogP2.16
Rot. Bonds2

About 2-buta-2,3-dien-2-yl-2-(dimethylamino)cyclohexan-1-one

2-buta-2,3-dien-2-yl-2-(dimethylamino)cyclohexan-1-one (PubChem CID 13153053) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 2-buta-2,3-dien-2-yl-2-(dimethylamino)cyclohexan-1-one.

Molecular Properties

Compound Name2-buta-2,3-dien-2-yl-2-(dimethylamino)cyclohexan-1-one
PubChem CID13153053
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name2-buta-2,3-dien-2-yl-2-(dimethylamino)cyclohexan-1-one
SMILESC=C=C(C)C1(N(C)C)CCCCC1=O
InChIInChI=1S/C12H19NO/c1-5-10(2)12(13(3)4)9-7-6-8-11(12)14/h1,6-9H2,2-4H3
InChIKeyZCXPXFJVMBNOHW-UHFFFAOYSA-N
XLogP2.16
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-buta-2,3-dien-2-yl-2-(dimethylamino)cyclohexan-1-one?
The IUPAC name of 2-buta-2,3-dien-2-yl-2-(dimethylamino)cyclohexan-1-one (CID 13153053) is 2-buta-2,3-dien-2-yl-2-(dimethylamino)cyclohexan-1-one.
What is the SMILES notation for 2-buta-2,3-dien-2-yl-2-(dimethylamino)cyclohexan-1-one?
The canonical SMILES for 2-buta-2,3-dien-2-yl-2-(dimethylamino)cyclohexan-1-one is C=C=C(C)C1(N(C)C)CCCCC1=O.
What is the InChIKey of 2-buta-2,3-dien-2-yl-2-(dimethylamino)cyclohexan-1-one?
The InChIKey is ZCXPXFJVMBNOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO/c1-5-10(2)12(13(3)4)9-7-6-8-11(12)14/h1,6-9H2,2-4H3.
What are the key properties of 2-buta-2,3-dien-2-yl-2-(dimethylamino)cyclohexan-1-one?
2-buta-2,3-dien-2-yl-2-(dimethylamino)cyclohexan-1-one has a molecular weight of 193.29 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-buta-2,3-dien-2-yl-2-(dimethylamino)cyclohexan-1-one is sourced from PubChem (CID 13153053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).