3-(butylamino)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one

C17H31NO — CID 58756303

IUPAC3-(butylamino)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one
SMILESCCCCNC(C)CC(=O)C1C(C)=CCCC1(C)C
InChIInChI=1S/C17H31NO/c1-6-7-11-18-14(3)12-15(19)16-13(2)9-8-10-17(16,4)5/h9,14,16,18H,6-8,10-12H2,1-5H3
InChIKeyZCMYPMKTNCFQBV-UHFFFAOYSA-N
MW265.44 g/mol
LogP4.11
Rot. Bonds7

About 3-(butylamino)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one

3-(butylamino)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one (PubChem CID 58756303) has the molecular formula C17H31NO and a molecular weight of 265.44 g/mol. Its IUPAC name is 3-(butylamino)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one.

Molecular Properties

Compound Name3-(butylamino)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one
PubChem CID58756303
Molecular FormulaC17H31NO
Molecular Weight265.44 g/mol
Exact Mass265.24
IUPAC Name3-(butylamino)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one
SMILESCCCCNC(C)CC(=O)C1C(C)=CCCC1(C)C
InChIInChI=1S/C17H31NO/c1-6-7-11-18-14(3)12-15(19)16-13(2)9-8-10-17(16,4)5/h9,14,16,18H,6-8,10-12H2,1-5H3
InChIKeyZCMYPMKTNCFQBV-UHFFFAOYSA-N
XLogP4.11
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.44
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(butylamino)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one?
The IUPAC name of 3-(butylamino)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one (CID 58756303) is 3-(butylamino)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one.
What is the SMILES notation for 3-(butylamino)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one?
The canonical SMILES for 3-(butylamino)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one is CCCCNC(C)CC(=O)C1C(C)=CCCC1(C)C.
What is the InChIKey of 3-(butylamino)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one?
The InChIKey is ZCMYPMKTNCFQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO/c1-6-7-11-18-14(3)12-15(19)16-13(2)9-8-10-17(16,4)5/h9,14,16,18H,6-8,10-12H2,1-5H3.
What are the key properties of 3-(butylamino)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one?
3-(butylamino)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one has a molecular weight of 265.44 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylamino)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one is sourced from PubChem (CID 58756303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).