5-(2-hydroxyethyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one

C11H16O2 — CID 54154474

IUPAC5-(2-hydroxyethyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one
SMILESC=C1C(=O)C=CC(C)(C)C1CCO
InChIInChI=1S/C11H16O2/c1-8-9(5-7-12)11(2,3)6-4-10(8)13/h4,6,9,12H,1,5,7H2,2-3H3
InChIKeyOKAVEFBQDMMYIM-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.71
Rot. Bonds2

About 5-(2-hydroxyethyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one

5-(2-hydroxyethyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one (PubChem CID 54154474) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 5-(2-hydroxyethyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one.

Molecular Properties

Compound Name5-(2-hydroxyethyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one
PubChem CID54154474
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name5-(2-hydroxyethyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one
SMILESC=C1C(=O)C=CC(C)(C)C1CCO
InChIInChI=1S/C11H16O2/c1-8-9(5-7-12)11(2,3)6-4-10(8)13/h4,6,9,12H,1,5,7H2,2-3H3
InChIKeyOKAVEFBQDMMYIM-UHFFFAOYSA-N
XLogP1.71
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.71
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 5-(2-hydroxyethyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one?
The IUPAC name of 5-(2-hydroxyethyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one (CID 54154474) is 5-(2-hydroxyethyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one.
What is the SMILES notation for 5-(2-hydroxyethyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one?
The canonical SMILES for 5-(2-hydroxyethyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one is C=C1C(=O)C=CC(C)(C)C1CCO.
What is the InChIKey of 5-(2-hydroxyethyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one?
The InChIKey is OKAVEFBQDMMYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-8-9(5-7-12)11(2,3)6-4-10(8)13/h4,6,9,12H,1,5,7H2,2-3H3.
What are the key properties of 5-(2-hydroxyethyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one?
5-(2-hydroxyethyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one has a molecular weight of 180.25 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxyethyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one is sourced from PubChem (CID 54154474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).