3-(ethylamino)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one

C11H17NO — CID 18320040

IUPAC3-(ethylamino)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one
SMILESC=C1CC(C)(C)C(NCC)=CC1=O
InChIInChI=1S/C11H17NO/c1-5-12-10-6-9(13)8(2)7-11(10,3)4/h6,12H,2,5,7H2,1,3-4H3
InChIKeyPLBSVLXTNOUHKC-UHFFFAOYSA-N
MW179.26 g/mol
LogP2.04
Rot. Bonds2

About 3-(ethylamino)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one

3-(ethylamino)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one (PubChem CID 18320040) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 3-(ethylamino)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(ethylamino)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one
PubChem CID18320040
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name3-(ethylamino)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one
SMILESC=C1CC(C)(C)C(NCC)=CC1=O
InChIInChI=1S/C11H17NO/c1-5-12-10-6-9(13)8(2)7-11(10,3)4/h6,12H,2,5,7H2,1,3-4H3
InChIKeyPLBSVLXTNOUHKC-UHFFFAOYSA-N
XLogP2.04
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(ethylamino)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one?
The IUPAC name of 3-(ethylamino)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one (CID 18320040) is 3-(ethylamino)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one.
What is the SMILES notation for 3-(ethylamino)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one?
The canonical SMILES for 3-(ethylamino)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one is C=C1CC(C)(C)C(NCC)=CC1=O.
What is the InChIKey of 3-(ethylamino)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one?
The InChIKey is PLBSVLXTNOUHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c1-5-12-10-6-9(13)8(2)7-11(10,3)4/h6,12H,2,5,7H2,1,3-4H3.
What are the key properties of 3-(ethylamino)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one?
3-(ethylamino)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one has a molecular weight of 179.26 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylamino)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one is sourced from PubChem (CID 18320040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).