2,5-dimethyl-4-propan-2-yloxyhexan-3-one

C11H22O2 — CID 12696429

IUPAC2,5-dimethyl-4-propan-2-yloxyhexan-3-one
SMILESCC(C)OC(C(=O)C(C)C)C(C)C
InChIInChI=1S/C11H22O2/c1-7(2)10(12)11(8(3)4)13-9(5)6/h7-9,11H,1-6H3
InChIKeyAJZAKBPFVWHUAM-UHFFFAOYSA-N
MW186.29 g/mol
LogP2.66
Rot. Bonds5

About 2,5-dimethyl-4-propan-2-yloxyhexan-3-one

2,5-dimethyl-4-propan-2-yloxyhexan-3-one (PubChem CID 12696429) has the molecular formula C11H22O2 and a molecular weight of 186.29 g/mol. Its IUPAC name is 2,5-dimethyl-4-propan-2-yloxyhexan-3-one.

Molecular Properties

Compound Name2,5-dimethyl-4-propan-2-yloxyhexan-3-one
PubChem CID12696429
Molecular FormulaC11H22O2
Molecular Weight186.29 g/mol
Exact Mass186.16
IUPAC Name2,5-dimethyl-4-propan-2-yloxyhexan-3-one
SMILESCC(C)OC(C(=O)C(C)C)C(C)C
InChIInChI=1S/C11H22O2/c1-7(2)10(12)11(8(3)4)13-9(5)6/h7-9,11H,1-6H3
InChIKeyAJZAKBPFVWHUAM-UHFFFAOYSA-N
XLogP2.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.29
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-4-propan-2-yloxyhexan-3-one?
The IUPAC name of 2,5-dimethyl-4-propan-2-yloxyhexan-3-one (CID 12696429) is 2,5-dimethyl-4-propan-2-yloxyhexan-3-one.
What is the SMILES notation for 2,5-dimethyl-4-propan-2-yloxyhexan-3-one?
The canonical SMILES for 2,5-dimethyl-4-propan-2-yloxyhexan-3-one is CC(C)OC(C(=O)C(C)C)C(C)C.
What is the InChIKey of 2,5-dimethyl-4-propan-2-yloxyhexan-3-one?
The InChIKey is AJZAKBPFVWHUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2/c1-7(2)10(12)11(8(3)4)13-9(5)6/h7-9,11H,1-6H3.
What are the key properties of 2,5-dimethyl-4-propan-2-yloxyhexan-3-one?
2,5-dimethyl-4-propan-2-yloxyhexan-3-one has a molecular weight of 186.29 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4-propan-2-yloxyhexan-3-one is sourced from PubChem (CID 12696429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).