5-methylheptan-3-one

C8H16O — CID 7822

IUPAC5-methylheptan-3-one
SMILESCCC(=O)CC(C)CC
InChIInChI=1S/C8H16O/c1-4-7(3)6-8(9)5-2/h7H,4-6H2,1-3H3
InChIKeyPSBKJPTZCVYXSD-UHFFFAOYSA-N
MW128.21 g/mol
LogP2.40
Rot. Bonds4

About 5-methylheptan-3-one

5-methylheptan-3-one (PubChem CID 7822) has the molecular formula C8H16O and a molecular weight of 128.21 g/mol. Its IUPAC name is 5-methylheptan-3-one.

Molecular Properties

Compound Name5-methylheptan-3-one
PubChem CID7822
Molecular FormulaC8H16O
Molecular Weight128.21 g/mol
Exact Mass128.12
IUPAC Name5-methylheptan-3-one
SMILESCCC(=O)CC(C)CC
InChIInChI=1S/C8H16O/c1-4-7(3)6-8(9)5-2/h7H,4-6H2,1-3H3
InChIKeyPSBKJPTZCVYXSD-UHFFFAOYSA-N
XLogP2.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.21
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-methylheptan-3-one?
The IUPAC name of 5-methylheptan-3-one (CID 7822) is 5-methylheptan-3-one.
What is the SMILES notation for 5-methylheptan-3-one?
The canonical SMILES for 5-methylheptan-3-one is CCC(=O)CC(C)CC.
What is the InChIKey of 5-methylheptan-3-one?
The InChIKey is PSBKJPTZCVYXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O/c1-4-7(3)6-8(9)5-2/h7H,4-6H2,1-3H3.
What are the key properties of 5-methylheptan-3-one?
5-methylheptan-3-one has a molecular weight of 128.21 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylheptan-3-one is sourced from PubChem (CID 7822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).