3,3-dimethyl-5-(prop-1-en-2-yloxymethylidene)cyclohexan-1-one

C12H18O2 — CID 606492

IUPAC3,3-dimethyl-5-(prop-1-en-2-yloxymethylidene)cyclohexan-1-one
SMILESC=C(C)OC=C1CC(=O)CC(C)(C)C1
InChIInChI=1S/C12H18O2/c1-9(2)14-8-10-5-11(13)7-12(3,4)6-10/h8H,1,5-7H2,2-4H3
InChIKeyNSIXOIIYLVNYLK-UHFFFAOYSA-N
MW194.27 g/mol
LogP3.20
Rot. Bonds2

About 3,3-dimethyl-5-(prop-1-en-2-yloxymethylidene)cyclohexan-1-one

3,3-dimethyl-5-(prop-1-en-2-yloxymethylidene)cyclohexan-1-one (PubChem CID 606492) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 3,3-dimethyl-5-(prop-1-en-2-yloxymethylidene)cyclohexan-1-one.

Molecular Properties

Compound Name3,3-dimethyl-5-(prop-1-en-2-yloxymethylidene)cyclohexan-1-one
PubChem CID606492
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name3,3-dimethyl-5-(prop-1-en-2-yloxymethylidene)cyclohexan-1-one
SMILESC=C(C)OC=C1CC(=O)CC(C)(C)C1
InChIInChI=1S/C12H18O2/c1-9(2)14-8-10-5-11(13)7-12(3,4)6-10/h8H,1,5-7H2,2-4H3
InChIKeyNSIXOIIYLVNYLK-UHFFFAOYSA-N
XLogP3.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 53.20
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 3,3-dimethyl-5-(prop-1-en-2-yloxymethylidene)cyclohexan-1-one?
The IUPAC name of 3,3-dimethyl-5-(prop-1-en-2-yloxymethylidene)cyclohexan-1-one (CID 606492) is 3,3-dimethyl-5-(prop-1-en-2-yloxymethylidene)cyclohexan-1-one.
What is the SMILES notation for 3,3-dimethyl-5-(prop-1-en-2-yloxymethylidene)cyclohexan-1-one?
The canonical SMILES for 3,3-dimethyl-5-(prop-1-en-2-yloxymethylidene)cyclohexan-1-one is C=C(C)OC=C1CC(=O)CC(C)(C)C1.
What is the InChIKey of 3,3-dimethyl-5-(prop-1-en-2-yloxymethylidene)cyclohexan-1-one?
The InChIKey is NSIXOIIYLVNYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-9(2)14-8-10-5-11(13)7-12(3,4)6-10/h8H,1,5-7H2,2-4H3.
What are the key properties of 3,3-dimethyl-5-(prop-1-en-2-yloxymethylidene)cyclohexan-1-one?
3,3-dimethyl-5-(prop-1-en-2-yloxymethylidene)cyclohexan-1-one has a molecular weight of 194.27 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-(prop-1-en-2-yloxymethylidene)cyclohexan-1-one is sourced from PubChem (CID 606492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).