2-methyl-4-propan-2-yloctan-3-one

C12H24O — CID 86147689

IUPAC2-methyl-4-propan-2-yloctan-3-one
SMILESCCCCC(C(=O)C(C)C)C(C)C
InChIInChI=1S/C12H24O/c1-6-7-8-11(9(2)3)12(13)10(4)5/h9-11H,6-8H2,1-5H3
InChIKeyVSJCEVFGYXIBFE-UHFFFAOYSA-N
MW184.32 g/mol
LogP3.67
Rot. Bonds6

About 2-methyl-4-propan-2-yloctan-3-one

2-methyl-4-propan-2-yloctan-3-one (PubChem CID 86147689) has the molecular formula C12H24O and a molecular weight of 184.32 g/mol. Its IUPAC name is 2-methyl-4-propan-2-yloctan-3-one.

Molecular Properties

Compound Name2-methyl-4-propan-2-yloctan-3-one
PubChem CID86147689
Molecular FormulaC12H24O
Molecular Weight184.32 g/mol
Exact Mass184.18
IUPAC Name2-methyl-4-propan-2-yloctan-3-one
SMILESCCCCC(C(=O)C(C)C)C(C)C
InChIInChI=1S/C12H24O/c1-6-7-8-11(9(2)3)12(13)10(4)5/h9-11H,6-8H2,1-5H3
InChIKeyVSJCEVFGYXIBFE-UHFFFAOYSA-N
XLogP3.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.32
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-propan-2-yloctan-3-one?
The IUPAC name of 2-methyl-4-propan-2-yloctan-3-one (CID 86147689) is 2-methyl-4-propan-2-yloctan-3-one.
What is the SMILES notation for 2-methyl-4-propan-2-yloctan-3-one?
The canonical SMILES for 2-methyl-4-propan-2-yloctan-3-one is CCCCC(C(=O)C(C)C)C(C)C.
What is the InChIKey of 2-methyl-4-propan-2-yloctan-3-one?
The InChIKey is VSJCEVFGYXIBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O/c1-6-7-8-11(9(2)3)12(13)10(4)5/h9-11H,6-8H2,1-5H3.
What are the key properties of 2-methyl-4-propan-2-yloctan-3-one?
2-methyl-4-propan-2-yloctan-3-one has a molecular weight of 184.32 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-propan-2-yloctan-3-one is sourced from PubChem (CID 86147689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).