4,4-dimethyl-3-prop-1-enoxycyclohex-2-en-1-one

C11H16O2 — CID 140979489

IUPAC4,4-dimethyl-3-prop-1-enoxycyclohex-2-en-1-one
SMILESCC=COC1=CC(=O)CCC1(C)C
InChIInChI=1S/C11H16O2/c1-4-7-13-10-8-9(12)5-6-11(10,2)3/h4,7-8H,5-6H2,1-3H3
InChIKeyWGRPHWOREQSYPA-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.81
Rot. Bonds2

About 4,4-dimethyl-3-prop-1-enoxycyclohex-2-en-1-one

4,4-dimethyl-3-prop-1-enoxycyclohex-2-en-1-one (PubChem CID 140979489) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 4,4-dimethyl-3-prop-1-enoxycyclohex-2-en-1-one.

Molecular Properties

Compound Name4,4-dimethyl-3-prop-1-enoxycyclohex-2-en-1-one
PubChem CID140979489
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name4,4-dimethyl-3-prop-1-enoxycyclohex-2-en-1-one
SMILESCC=COC1=CC(=O)CCC1(C)C
InChIInChI=1S/C11H16O2/c1-4-7-13-10-8-9(12)5-6-11(10,2)3/h4,7-8H,5-6H2,1-3H3
InChIKeyWGRPHWOREQSYPA-UHFFFAOYSA-N
XLogP2.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-3-prop-1-enoxycyclohex-2-en-1-one?
The IUPAC name of 4,4-dimethyl-3-prop-1-enoxycyclohex-2-en-1-one (CID 140979489) is 4,4-dimethyl-3-prop-1-enoxycyclohex-2-en-1-one.
What is the SMILES notation for 4,4-dimethyl-3-prop-1-enoxycyclohex-2-en-1-one?
The canonical SMILES for 4,4-dimethyl-3-prop-1-enoxycyclohex-2-en-1-one is CC=COC1=CC(=O)CCC1(C)C.
What is the InChIKey of 4,4-dimethyl-3-prop-1-enoxycyclohex-2-en-1-one?
The InChIKey is WGRPHWOREQSYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-4-7-13-10-8-9(12)5-6-11(10,2)3/h4,7-8H,5-6H2,1-3H3.
What are the key properties of 4,4-dimethyl-3-prop-1-enoxycyclohex-2-en-1-one?
4,4-dimethyl-3-prop-1-enoxycyclohex-2-en-1-one has a molecular weight of 180.25 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3-prop-1-enoxycyclohex-2-en-1-one is sourced from PubChem (CID 140979489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).