5,5-dimethyl-3-(prop-2-enylamino)cyclohex-2-en-1-one

C11H17NO — CID 15555639

IUPAC5,5-dimethyl-3-(prop-2-enylamino)cyclohex-2-en-1-one
SMILESC=CCNC1=CC(=O)CC(C)(C)C1
InChIInChI=1S/C11H17NO/c1-4-5-12-9-6-10(13)8-11(2,3)7-9/h4,6,12H,1,5,7-8H2,2-3H3
InChIKeyKOBVUUCCHKEBRP-UHFFFAOYSA-N
MW179.26 g/mol
LogP2.04
Rot. Bonds3

About 5,5-dimethyl-3-(prop-2-enylamino)cyclohex-2-en-1-one

5,5-dimethyl-3-(prop-2-enylamino)cyclohex-2-en-1-one (PubChem CID 15555639) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 5,5-dimethyl-3-(prop-2-enylamino)cyclohex-2-en-1-one.

Molecular Properties

Compound Name5,5-dimethyl-3-(prop-2-enylamino)cyclohex-2-en-1-one
PubChem CID15555639
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name5,5-dimethyl-3-(prop-2-enylamino)cyclohex-2-en-1-one
SMILESC=CCNC1=CC(=O)CC(C)(C)C1
InChIInChI=1S/C11H17NO/c1-4-5-12-9-6-10(13)8-11(2,3)7-9/h4,6,12H,1,5,7-8H2,2-3H3
InChIKeyKOBVUUCCHKEBRP-UHFFFAOYSA-N
XLogP2.04
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-(prop-2-enylamino)cyclohex-2-en-1-one?
The IUPAC name of 5,5-dimethyl-3-(prop-2-enylamino)cyclohex-2-en-1-one (CID 15555639) is 5,5-dimethyl-3-(prop-2-enylamino)cyclohex-2-en-1-one.
What is the SMILES notation for 5,5-dimethyl-3-(prop-2-enylamino)cyclohex-2-en-1-one?
The canonical SMILES for 5,5-dimethyl-3-(prop-2-enylamino)cyclohex-2-en-1-one is C=CCNC1=CC(=O)CC(C)(C)C1.
What is the InChIKey of 5,5-dimethyl-3-(prop-2-enylamino)cyclohex-2-en-1-one?
The InChIKey is KOBVUUCCHKEBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c1-4-5-12-9-6-10(13)8-11(2,3)7-9/h4,6,12H,1,5,7-8H2,2-3H3.
What are the key properties of 5,5-dimethyl-3-(prop-2-enylamino)cyclohex-2-en-1-one?
5,5-dimethyl-3-(prop-2-enylamino)cyclohex-2-en-1-one has a molecular weight of 179.26 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-(prop-2-enylamino)cyclohex-2-en-1-one is sourced from PubChem (CID 15555639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).