3-[bis(2-methylpropyl)amino]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one

C18H31NO — CID 139719042

IUPAC3-[bis(2-methylpropyl)amino]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
SMILESC=C(C)C1CC(=O)C(C)=C(N(CC(C)C)CC(C)C)C1
InChIInChI=1S/C18H31NO/c1-12(2)10-19(11-13(3)4)17-8-16(14(5)6)9-18(20)15(17)7/h12-13,16H,5,8-11H2,1-4,6-7H3
InChIKeyGBUMEBDIEVJYLE-UHFFFAOYSA-N
MW277.45 g/mol
LogP4.43
Rot. Bonds6

About 3-[bis(2-methylpropyl)amino]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one

3-[bis(2-methylpropyl)amino]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one (PubChem CID 139719042) has the molecular formula C18H31NO and a molecular weight of 277.45 g/mol. Its IUPAC name is 3-[bis(2-methylpropyl)amino]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[bis(2-methylpropyl)amino]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
PubChem CID139719042
Molecular FormulaC18H31NO
Molecular Weight277.45 g/mol
Exact Mass277.24
IUPAC Name3-[bis(2-methylpropyl)amino]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
SMILESC=C(C)C1CC(=O)C(C)=C(N(CC(C)C)CC(C)C)C1
InChIInChI=1S/C18H31NO/c1-12(2)10-19(11-13(3)4)17-8-16(14(5)6)9-18(20)15(17)7/h12-13,16H,5,8-11H2,1-4,6-7H3
InChIKeyGBUMEBDIEVJYLE-UHFFFAOYSA-N
XLogP4.43
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.45
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[bis(2-methylpropyl)amino]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one?
The IUPAC name of 3-[bis(2-methylpropyl)amino]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one (CID 139719042) is 3-[bis(2-methylpropyl)amino]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one.
What is the SMILES notation for 3-[bis(2-methylpropyl)amino]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one?
The canonical SMILES for 3-[bis(2-methylpropyl)amino]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one is C=C(C)C1CC(=O)C(C)=C(N(CC(C)C)CC(C)C)C1.
What is the InChIKey of 3-[bis(2-methylpropyl)amino]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one?
The InChIKey is GBUMEBDIEVJYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO/c1-12(2)10-19(11-13(3)4)17-8-16(14(5)6)9-18(20)15(17)7/h12-13,16H,5,8-11H2,1-4,6-7H3.
What are the key properties of 3-[bis(2-methylpropyl)amino]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one?
3-[bis(2-methylpropyl)amino]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one has a molecular weight of 277.45 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(2-methylpropyl)amino]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one is sourced from PubChem (CID 139719042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).