1-cyclopropyl-2-ethoxy-5,5-dimethylhexan-3-one

C13H24O2 — CID 59143514

IUPAC1-cyclopropyl-2-ethoxy-5,5-dimethylhexan-3-one
SMILESCCOC(CC1CC1)C(=O)CC(C)(C)C
InChIInChI=1S/C13H24O2/c1-5-15-12(8-10-6-7-10)11(14)9-13(2,3)4/h10,12H,5-9H2,1-4H3
InChIKeyMZZJGGMCEKAKDU-UHFFFAOYSA-N
MW212.33 g/mol
LogP3.20
Rot. Bonds6

About 1-cyclopropyl-2-ethoxy-5,5-dimethylhexan-3-one

1-cyclopropyl-2-ethoxy-5,5-dimethylhexan-3-one (PubChem CID 59143514) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is 1-cyclopropyl-2-ethoxy-5,5-dimethylhexan-3-one.

Molecular Properties

Compound Name1-cyclopropyl-2-ethoxy-5,5-dimethylhexan-3-one
PubChem CID59143514
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name1-cyclopropyl-2-ethoxy-5,5-dimethylhexan-3-one
SMILESCCOC(CC1CC1)C(=O)CC(C)(C)C
InChIInChI=1S/C13H24O2/c1-5-15-12(8-10-6-7-10)11(14)9-13(2,3)4/h10,12H,5-9H2,1-4H3
InChIKeyMZZJGGMCEKAKDU-UHFFFAOYSA-N
XLogP3.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-ethoxy-5,5-dimethylhexan-3-one?
The IUPAC name of 1-cyclopropyl-2-ethoxy-5,5-dimethylhexan-3-one (CID 59143514) is 1-cyclopropyl-2-ethoxy-5,5-dimethylhexan-3-one.
What is the SMILES notation for 1-cyclopropyl-2-ethoxy-5,5-dimethylhexan-3-one?
The canonical SMILES for 1-cyclopropyl-2-ethoxy-5,5-dimethylhexan-3-one is CCOC(CC1CC1)C(=O)CC(C)(C)C.
What is the InChIKey of 1-cyclopropyl-2-ethoxy-5,5-dimethylhexan-3-one?
The InChIKey is MZZJGGMCEKAKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2/c1-5-15-12(8-10-6-7-10)11(14)9-13(2,3)4/h10,12H,5-9H2,1-4H3.
What are the key properties of 1-cyclopropyl-2-ethoxy-5,5-dimethylhexan-3-one?
1-cyclopropyl-2-ethoxy-5,5-dimethylhexan-3-one has a molecular weight of 212.33 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-ethoxy-5,5-dimethylhexan-3-one is sourced from PubChem (CID 59143514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).