(E)-5-(dimethylamino)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one

C16H27NO — CID 117068084

IUPAC(E)-5-(dimethylamino)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one
SMILESCC1=CCCC(C)(C)C1/C=C/C(=O)CCN(C)C
InChIInChI=1S/C16H27NO/c1-13-7-6-11-16(2,3)15(13)9-8-14(18)10-12-17(4)5/h7-9,15H,6,10-12H2,1-5H3/b9-8+
InChIKeyLMLLWMCHNUETGU-CMDGGOBGSA-N
MW249.40 g/mol
LogP3.45
Rot. Bonds5

About (E)-5-(dimethylamino)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one

(E)-5-(dimethylamino)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one (PubChem CID 117068084) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is (E)-5-(dimethylamino)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one.

Molecular Properties

Compound Name(E)-5-(dimethylamino)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one
PubChem CID117068084
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name(E)-5-(dimethylamino)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one
SMILESCC1=CCCC(C)(C)C1/C=C/C(=O)CCN(C)C
InChIInChI=1S/C16H27NO/c1-13-7-6-11-16(2,3)15(13)9-8-14(18)10-12-17(4)5/h7-9,15H,6,10-12H2,1-5H3/b9-8+
InChIKeyLMLLWMCHNUETGU-CMDGGOBGSA-N
XLogP3.45
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-5-(dimethylamino)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one?
The IUPAC name of (E)-5-(dimethylamino)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one (CID 117068084) is (E)-5-(dimethylamino)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one.
What is the SMILES notation for (E)-5-(dimethylamino)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one?
The canonical SMILES for (E)-5-(dimethylamino)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one is CC1=CCCC(C)(C)C1/C=C/C(=O)CCN(C)C.
What is the InChIKey of (E)-5-(dimethylamino)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one?
The InChIKey is LMLLWMCHNUETGU-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H27NO/c1-13-7-6-11-16(2,3)15(13)9-8-14(18)10-12-17(4)5/h7-9,15H,6,10-12H2,1-5H3/b9-8+.
What are the key properties of (E)-5-(dimethylamino)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one?
(E)-5-(dimethylamino)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one has a molecular weight of 249.40 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(dimethylamino)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one is sourced from PubChem (CID 117068084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).