3-methyloctane-2,7-dione

C9H16O2 — CID 13063377

IUPAC3-methyloctane-2,7-dione
SMILESCC(=O)CCCC(C)C(C)=O
InChIInChI=1S/C9H16O2/c1-7(9(3)11)5-4-6-8(2)10/h7H,4-6H2,1-3H3
InChIKeyXAKNPTVPASRQNY-UHFFFAOYSA-N
MW156.22 g/mol
LogP1.97
Rot. Bonds5

About 3-methyloctane-2,7-dione

3-methyloctane-2,7-dione (PubChem CID 13063377) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 3-methyloctane-2,7-dione.

Molecular Properties

Compound Name3-methyloctane-2,7-dione
PubChem CID13063377
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name3-methyloctane-2,7-dione
SMILESCC(=O)CCCC(C)C(C)=O
InChIInChI=1S/C9H16O2/c1-7(9(3)11)5-4-6-8(2)10/h7H,4-6H2,1-3H3
InChIKeyXAKNPTVPASRQNY-UHFFFAOYSA-N
XLogP1.97
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyloctane-2,7-dione?
The IUPAC name of 3-methyloctane-2,7-dione (CID 13063377) is 3-methyloctane-2,7-dione.
What is the SMILES notation for 3-methyloctane-2,7-dione?
The canonical SMILES for 3-methyloctane-2,7-dione is CC(=O)CCCC(C)C(C)=O.
What is the InChIKey of 3-methyloctane-2,7-dione?
The InChIKey is XAKNPTVPASRQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-7(9(3)11)5-4-6-8(2)10/h7H,4-6H2,1-3H3.
What are the key properties of 3-methyloctane-2,7-dione?
3-methyloctane-2,7-dione has a molecular weight of 156.22 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyloctane-2,7-dione is sourced from PubChem (CID 13063377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).