6-methylheptan-3-one

C8H16O — CID 12210

IUPAC6-methylheptan-3-one
SMILESCCC(=O)CCC(C)C
InChIInChI=1S/C8H16O/c1-4-8(9)6-5-7(2)3/h7H,4-6H2,1-3H3
InChIKeyCCCIYAQYQZQDIZ-UHFFFAOYSA-N
MW128.21 g/mol
LogP2.40
Rot. Bonds4

About 6-methylheptan-3-one

6-methylheptan-3-one (PubChem CID 12210) has the molecular formula C8H16O and a molecular weight of 128.21 g/mol. Its IUPAC name is 6-methylheptan-3-one.

Molecular Properties

Compound Name6-methylheptan-3-one
PubChem CID12210
Molecular FormulaC8H16O
Molecular Weight128.21 g/mol
Exact Mass128.12
IUPAC Name6-methylheptan-3-one
SMILESCCC(=O)CCC(C)C
InChIInChI=1S/C8H16O/c1-4-8(9)6-5-7(2)3/h7H,4-6H2,1-3H3
InChIKeyCCCIYAQYQZQDIZ-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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Related Compounds

Isobutyl ketone
CID 7958
5-Methyl-2-hexanone
CID 8034
5-Methyl-3-heptanone
CID 7822
Muskone
CID 10947
6-Methyl-2-heptanone
CID 13572
2-Methyl-3-heptanone
CID 25611
2,4-Heptanedione, 6-methyl-
CID 76354
6,10-Dimethylundecan-2-one
CID 95495
2-Methyl-4-heptanone
CID 69378
2,6,8-Trimethyl-4-nonanone
CID 61057
3-hexanone, 2,5-dimethyl-(8ci)
CID 15901
2-Heptanone, 4,6-dimethyl-
CID 89180

Frequently Asked Questions

What is the IUPAC name of 6-methylheptan-3-one?
The IUPAC name of 6-methylheptan-3-one (CID 12210) is 6-methylheptan-3-one.
What is the SMILES notation for 6-methylheptan-3-one?
The canonical SMILES for 6-methylheptan-3-one is CCC(=O)CCC(C)C.
What is the InChIKey of 6-methylheptan-3-one?
The InChIKey is CCCIYAQYQZQDIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O/c1-4-8(9)6-5-7(2)3/h7H,4-6H2,1-3H3.
What are the key properties of 6-methylheptan-3-one?
6-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 6-methylheptan-3-one is sourced from PubChem (CID 12210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).