1-cyclohexyloxy-4,4-dimethylpentan-2-one

C13H24O2 — CID 174714490

IUPAC1-cyclohexyloxy-4,4-dimethylpentan-2-one
SMILESCC(C)(C)CC(=O)COC1CCCCC1
InChIInChI=1S/C13H24O2/c1-13(2,3)9-11(14)10-15-12-7-5-4-6-8-12/h12H,4-10H2,1-3H3
InChIKeyQBCGXHIPGDFXQT-UHFFFAOYSA-N
MW212.33 g/mol
LogP3.34
Rot. Bonds4

About 1-cyclohexyloxy-4,4-dimethylpentan-2-one

1-cyclohexyloxy-4,4-dimethylpentan-2-one (PubChem CID 174714490) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is 1-cyclohexyloxy-4,4-dimethylpentan-2-one.

Molecular Properties

Compound Name1-cyclohexyloxy-4,4-dimethylpentan-2-one
PubChem CID174714490
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name1-cyclohexyloxy-4,4-dimethylpentan-2-one
SMILESCC(C)(C)CC(=O)COC1CCCCC1
InChIInChI=1S/C13H24O2/c1-13(2,3)9-11(14)10-15-12-7-5-4-6-8-12/h12H,4-10H2,1-3H3
InChIKeyQBCGXHIPGDFXQT-UHFFFAOYSA-N
XLogP3.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyloxy-4,4-dimethylpentan-2-one?
The IUPAC name of 1-cyclohexyloxy-4,4-dimethylpentan-2-one (CID 174714490) is 1-cyclohexyloxy-4,4-dimethylpentan-2-one.
What is the SMILES notation for 1-cyclohexyloxy-4,4-dimethylpentan-2-one?
The canonical SMILES for 1-cyclohexyloxy-4,4-dimethylpentan-2-one is CC(C)(C)CC(=O)COC1CCCCC1.
What is the InChIKey of 1-cyclohexyloxy-4,4-dimethylpentan-2-one?
The InChIKey is QBCGXHIPGDFXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2/c1-13(2,3)9-11(14)10-15-12-7-5-4-6-8-12/h12H,4-10H2,1-3H3.
What are the key properties of 1-cyclohexyloxy-4,4-dimethylpentan-2-one?
1-cyclohexyloxy-4,4-dimethylpentan-2-one has a molecular weight of 212.33 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyloxy-4,4-dimethylpentan-2-one is sourced from PubChem (CID 174714490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).