3-(2-ethylhexylamino)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one

C18H31NO — CID 139681315

IUPAC3-(2-ethylhexylamino)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
SMILESC=C(C)C1CC(=O)C(C)=C(NCC(CC)CCCC)C1
InChIInChI=1S/C18H31NO/c1-6-8-9-15(7-2)12-19-17-10-16(13(3)4)11-18(20)14(17)5/h15-16,19H,3,6-12H2,1-2,4-5H3
InChIKeyCPGISEDLLKIGHQ-UHFFFAOYSA-N
MW277.45 g/mol
LogP4.62
Rot. Bonds8

About 3-(2-ethylhexylamino)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one

3-(2-ethylhexylamino)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one (PubChem CID 139681315) has the molecular formula C18H31NO and a molecular weight of 277.45 g/mol. Its IUPAC name is 3-(2-ethylhexylamino)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(2-ethylhexylamino)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
PubChem CID139681315
Molecular FormulaC18H31NO
Molecular Weight277.45 g/mol
Exact Mass277.24
IUPAC Name3-(2-ethylhexylamino)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
SMILESC=C(C)C1CC(=O)C(C)=C(NCC(CC)CCCC)C1
InChIInChI=1S/C18H31NO/c1-6-8-9-15(7-2)12-19-17-10-16(13(3)4)11-18(20)14(17)5/h15-16,19H,3,6-12H2,1-2,4-5H3
InChIKeyCPGISEDLLKIGHQ-UHFFFAOYSA-N
XLogP4.62
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.45
LogP ≤ 54.62
H-Bond Donors ≤ 51
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-(2-ethylhexylamino)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one?
The IUPAC name of 3-(2-ethylhexylamino)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one (CID 139681315) is 3-(2-ethylhexylamino)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one.
What is the SMILES notation for 3-(2-ethylhexylamino)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one?
The canonical SMILES for 3-(2-ethylhexylamino)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one is C=C(C)C1CC(=O)C(C)=C(NCC(CC)CCCC)C1.
What is the InChIKey of 3-(2-ethylhexylamino)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one?
The InChIKey is CPGISEDLLKIGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO/c1-6-8-9-15(7-2)12-19-17-10-16(13(3)4)11-18(20)14(17)5/h15-16,19H,3,6-12H2,1-2,4-5H3.
What are the key properties of 3-(2-ethylhexylamino)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one?
3-(2-ethylhexylamino)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one has a molecular weight of 277.45 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylhexylamino)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one is sourced from PubChem (CID 139681315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).