6-methyl-3-propan-2-ylheptane-2,5-dione

C11H20O2 — CID 90730918

IUPAC6-methyl-3-propan-2-ylheptane-2,5-dione
SMILESCC(=O)C(CC(=O)C(C)C)C(C)C
InChIInChI=1S/C11H20O2/c1-7(2)10(9(5)12)6-11(13)8(3)4/h7-8,10H,6H2,1-5H3
InChIKeyHJBVVXDXNDKHKO-UHFFFAOYSA-N
MW184.28 g/mol
LogP2.46
Rot. Bonds5

About 6-methyl-3-propan-2-ylheptane-2,5-dione

6-methyl-3-propan-2-ylheptane-2,5-dione (PubChem CID 90730918) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is 6-methyl-3-propan-2-ylheptane-2,5-dione.

Molecular Properties

Compound Name6-methyl-3-propan-2-ylheptane-2,5-dione
PubChem CID90730918
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name6-methyl-3-propan-2-ylheptane-2,5-dione
SMILESCC(=O)C(CC(=O)C(C)C)C(C)C
InChIInChI=1S/C11H20O2/c1-7(2)10(9(5)12)6-11(13)8(3)4/h7-8,10H,6H2,1-5H3
InChIKeyHJBVVXDXNDKHKO-UHFFFAOYSA-N
XLogP2.46
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-hydroxy-2-methylhexan-3-one
CID 536853
5-hydroxy-3-propan-2-ylhexan-2-one
CID 79416894
5-hydroxy-2,6,7-trimethyloctan-3-one
CID 157142869
6-hydroxy-3-propan-2-ylhexan-2-one
CID 20681326
propan-2-yl 6-acetyl-7-methyl-4-oxooctanoate
CID 58129571
6-fluoro-5-(fluoromethyl)-2-methylhexan-3-one
CID 158464298
ethyl (2S)-2-acetyl-5-methyl-4-oxohexanoate
CID 124668599
2-methyl-5-propyloctan-3-one
CID 130340917
(3R,6S)-3,6,7-trimethyloctane-2,5-dione
CID 144941918
2,7-dimethyl-5-propan-2-yloctan-4-one
CID 140579631
5-(hydroxymethyl)-2-methylheptan-3-one
CID 158323441
2-chloro-5-methyl-4-oxohexanoic acid
CID 88681790

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-propan-2-ylheptane-2,5-dione?
The IUPAC name of 6-methyl-3-propan-2-ylheptane-2,5-dione (CID 90730918) is 6-methyl-3-propan-2-ylheptane-2,5-dione.
What is the SMILES notation for 6-methyl-3-propan-2-ylheptane-2,5-dione?
The canonical SMILES for 6-methyl-3-propan-2-ylheptane-2,5-dione is CC(=O)C(CC(=O)C(C)C)C(C)C.
What is the InChIKey of 6-methyl-3-propan-2-ylheptane-2,5-dione?
The InChIKey is HJBVVXDXNDKHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-7(2)10(9(5)12)6-11(13)8(3)4/h7-8,10H,6H2,1-5H3.
What are the key properties of 6-methyl-3-propan-2-ylheptane-2,5-dione?
6-methyl-3-propan-2-ylheptane-2,5-dione has a molecular weight of 184.28 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-propan-2-ylheptane-2,5-dione is sourced from PubChem (CID 90730918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).