2-methylhexan-3-one

C7H14O — CID 23847

IUPAC2-methylhexan-3-one
SMILESCCCC(=O)C(C)C
InChIInChI=1S/C7H14O/c1-4-5-7(8)6(2)3/h6H,4-5H2,1-3H3
InChIKeyHIGGFWFRAWSMBR-UHFFFAOYSA-N
MW114.19 g/mol
LogP2.01
Rot. Bonds3

About 2-methylhexan-3-one

2-methylhexan-3-one (PubChem CID 23847) has the molecular formula C7H14O and a molecular weight of 114.19 g/mol. Its IUPAC name is 2-methylhexan-3-one.

Molecular Properties

Compound Name2-methylhexan-3-one
PubChem CID23847
Molecular FormulaC7H14O
Molecular Weight114.19 g/mol
Exact Mass114.10
IUPAC Name2-methylhexan-3-one
SMILESCCCC(=O)C(C)C
InChIInChI=1S/C7H14O/c1-4-5-7(8)6(2)3/h6H,4-5H2,1-3H3
InChIKeyHIGGFWFRAWSMBR-UHFFFAOYSA-N
XLogP2.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.19
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-methylhexan-3-one?
The IUPAC name of 2-methylhexan-3-one (CID 23847) is 2-methylhexan-3-one.
What is the SMILES notation for 2-methylhexan-3-one?
The canonical SMILES for 2-methylhexan-3-one is CCCC(=O)C(C)C.
What is the InChIKey of 2-methylhexan-3-one?
The InChIKey is HIGGFWFRAWSMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O/c1-4-5-7(8)6(2)3/h6H,4-5H2,1-3H3.
What are the key properties of 2-methylhexan-3-one?
2-methylhexan-3-one has a molecular weight of 114.19 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylhexan-3-one is sourced from PubChem (CID 23847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).