3-hydroxy-5,5-dimethyl-2-prop-2-enylcyclohex-2-en-1-one

C11H16O2 — CID 11084481

IUPAC3-hydroxy-5,5-dimethyl-2-prop-2-enylcyclohex-2-en-1-one
SMILESC=CCC1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C11H16O2/c1-4-5-8-9(12)6-11(2,3)7-10(8)13/h4,12H,1,5-7H2,2-3H3
InChIKeyFULSAPCQGPIYTE-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.76
Rot. Bonds2

About 3-hydroxy-5,5-dimethyl-2-prop-2-enylcyclohex-2-en-1-one

3-hydroxy-5,5-dimethyl-2-prop-2-enylcyclohex-2-en-1-one (PubChem CID 11084481) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 3-hydroxy-5,5-dimethyl-2-prop-2-enylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-5,5-dimethyl-2-prop-2-enylcyclohex-2-en-1-one
PubChem CID11084481
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name3-hydroxy-5,5-dimethyl-2-prop-2-enylcyclohex-2-en-1-one
SMILESC=CCC1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C11H16O2/c1-4-5-8-9(12)6-11(2,3)7-10(8)13/h4,12H,1,5-7H2,2-3H3
InChIKeyFULSAPCQGPIYTE-UHFFFAOYSA-N
XLogP2.76
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 ≤ 52.76
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-hydroxy-5,5-dimethyl-2-prop-2-enylcyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-5,5-dimethyl-2-prop-2-enylcyclohex-2-en-1-one (CID 11084481) is 3-hydroxy-5,5-dimethyl-2-prop-2-enylcyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-5,5-dimethyl-2-prop-2-enylcyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-5,5-dimethyl-2-prop-2-enylcyclohex-2-en-1-one is C=CCC1=C(O)CC(C)(C)CC1=O.
What is the InChIKey of 3-hydroxy-5,5-dimethyl-2-prop-2-enylcyclohex-2-en-1-one?
The InChIKey is FULSAPCQGPIYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-4-5-8-9(12)6-11(2,3)7-10(8)13/h4,12H,1,5-7H2,2-3H3.
What are the key properties of 3-hydroxy-5,5-dimethyl-2-prop-2-enylcyclohex-2-en-1-one?
3-hydroxy-5,5-dimethyl-2-prop-2-enylcyclohex-2-en-1-one has a molecular weight of 180.25 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5,5-dimethyl-2-prop-2-enylcyclohex-2-en-1-one is sourced from PubChem (CID 11084481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).