3-methylheptan-4-one

C8H16O — CID 27470

IUPAC3-methylheptan-4-one
SMILESCCCC(=O)C(C)CC
InChIInChI=1S/C8H16O/c1-4-6-8(9)7(3)5-2/h7H,4-6H2,1-3H3
InChIKeyNHIMSNHOEAVUKE-UHFFFAOYSA-N
MW128.21 g/mol
LogP2.40
Rot. Bonds4

About 3-methylheptan-4-one

3-methylheptan-4-one (PubChem CID 27470) has the molecular formula C8H16O and a molecular weight of 128.21 g/mol. Its IUPAC name is 3-methylheptan-4-one.

Molecular Properties

Compound Name3-methylheptan-4-one
PubChem CID27470
Molecular FormulaC8H16O
Molecular Weight128.21 g/mol
Exact Mass128.12
IUPAC Name3-methylheptan-4-one
SMILESCCCC(=O)C(C)CC
InChIInChI=1S/C8H16O/c1-4-6-8(9)7(3)5-2/h7H,4-6H2,1-3H3
InChIKeyNHIMSNHOEAVUKE-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-3-heptanone
CID 7822
Ethyl iso-amyl ketone
CID 12210
6-Methyl-2-heptanone
CID 13572
2-Methyl-3-heptanone
CID 25611
5-Methylhexan-3-one
CID 12187
2-Heptanone, 4,6-dimethyl-
CID 89180
2,6,8-Trimethyl-4-nonanone
CID 61057
3-hexanone, 2,5-dimethyl-(8ci)
CID 15901
4-Methyl-2-hexanone
CID 7754
2-Methyl-3-hexanone
CID 23847
4-Methyl-2-heptanone
CID 94317

Frequently Asked Questions

What is the IUPAC name of 3-methylheptan-4-one?
The IUPAC name of 3-methylheptan-4-one (CID 27470) is 3-methylheptan-4-one.
What is the SMILES notation for 3-methylheptan-4-one?
The canonical SMILES for 3-methylheptan-4-one is CCCC(=O)C(C)CC.
What is the InChIKey of 3-methylheptan-4-one?
The InChIKey is NHIMSNHOEAVUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O/c1-4-6-8(9)7(3)5-2/h7H,4-6H2,1-3H3.
What are the key properties of 3-methylheptan-4-one?
3-methylheptan-4-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 3-methylheptan-4-one is sourced from PubChem (CID 27470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).