3-hexoxy-3-methylbutan-2-one

C11H22O2 — CID 164846460

IUPAC3-hexoxy-3-methylbutan-2-one
SMILESCCCCCCOC(C)(C)C(C)=O
InChIInChI=1S/C11H22O2/c1-5-6-7-8-9-13-11(3,4)10(2)12/h5-9H2,1-4H3
InChIKeyXSGDKOZCLBPWJE-UHFFFAOYSA-N
MW186.29 g/mol
LogP2.95
Rot. Bonds7

About 3-hexoxy-3-methylbutan-2-one

3-hexoxy-3-methylbutan-2-one (PubChem CID 164846460) has the molecular formula C11H22O2 and a molecular weight of 186.29 g/mol. Its IUPAC name is 3-hexoxy-3-methylbutan-2-one.

Molecular Properties

Compound Name3-hexoxy-3-methylbutan-2-one
PubChem CID164846460
Molecular FormulaC11H22O2
Molecular Weight186.29 g/mol
Exact Mass186.16
IUPAC Name3-hexoxy-3-methylbutan-2-one
SMILESCCCCCCOC(C)(C)C(C)=O
InChIInChI=1S/C11H22O2/c1-5-6-7-8-9-13-11(3,4)10(2)12/h5-9H2,1-4H3
InChIKeyXSGDKOZCLBPWJE-UHFFFAOYSA-N
XLogP2.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.29
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-hexoxy-2-methylpropanoic acid
CID 114989010
3,3-dipentoxybutan-2-one
CID 163406006
N-methyl-6-(2-methyl-3-oxobutan-2-yl)oxy-N-propylhexanamide
CID 146426413
2,2-didecoxypropanoic acid
CID 101272673
2-heptoxy-2-methylbutanoic acid
CID 19807820
2-methyl-2-nonadecoxybutanoic acid
CID 88680932
azane;2-dodecoxypropan-2-ol
CID 87960511
2-dodecoxypropan-2-yl 2-methylprop-2-enoate
CID 139797914
2-hexoxy-2-methylbutanamide
CID 175435377
3-methyl-3-[3-(methyldisulfanyl)propoxy]butan-2-one
CID 134600084
2-dodecoxy-2-methyltetradecanoic acid
CID 88959462
hexyl 2-hydroxy-3,3-dimethylbutanoate
CID 174403415

Frequently Asked Questions

What is the IUPAC name of 3-hexoxy-3-methylbutan-2-one?
The IUPAC name of 3-hexoxy-3-methylbutan-2-one (CID 164846460) is 3-hexoxy-3-methylbutan-2-one.
What is the SMILES notation for 3-hexoxy-3-methylbutan-2-one?
The canonical SMILES for 3-hexoxy-3-methylbutan-2-one is CCCCCCOC(C)(C)C(C)=O.
What is the InChIKey of 3-hexoxy-3-methylbutan-2-one?
The InChIKey is XSGDKOZCLBPWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2/c1-5-6-7-8-9-13-11(3,4)10(2)12/h5-9H2,1-4H3.
What are the key properties of 3-hexoxy-3-methylbutan-2-one?
3-hexoxy-3-methylbutan-2-one has a molecular weight of 186.29 g/mol, XLogP of 2.95, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexoxy-3-methylbutan-2-one is sourced from PubChem (CID 164846460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).