3,6-dimethoxy-4,5-dimethyloctane-2,7-dione

C12H22O4 — CID 23387620

IUPAC3,6-dimethoxy-4,5-dimethyloctane-2,7-dione
SMILESCOC(C(C)=O)C(C)C(C)C(OC)C(C)=O
InChIInChI=1S/C12H22O4/c1-7(11(15-5)9(3)13)8(2)12(16-6)10(4)14/h7-8,11-12H,1-6H3
InChIKeyIQFJAPQTVMKYFQ-UHFFFAOYSA-N
MW230.30 g/mol
LogP1.47
Rot. Bonds7

About 3,6-dimethoxy-4,5-dimethyloctane-2,7-dione

3,6-dimethoxy-4,5-dimethyloctane-2,7-dione (PubChem CID 23387620) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is 3,6-dimethoxy-4,5-dimethyloctane-2,7-dione.

Molecular Properties

Compound Name3,6-dimethoxy-4,5-dimethyloctane-2,7-dione
PubChem CID23387620
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name3,6-dimethoxy-4,5-dimethyloctane-2,7-dione
SMILESCOC(C(C)=O)C(C)C(C)C(OC)C(C)=O
InChIInChI=1S/C12H22O4/c1-7(11(15-5)9(3)13)8(2)12(16-6)10(4)14/h7-8,11-12H,1-6H3
InChIKeyIQFJAPQTVMKYFQ-UHFFFAOYSA-N
XLogP1.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,6-dimethoxy-4,5-dimethyloctane-2,7-dione?
The IUPAC name of 3,6-dimethoxy-4,5-dimethyloctane-2,7-dione (CID 23387620) is 3,6-dimethoxy-4,5-dimethyloctane-2,7-dione.
What is the SMILES notation for 3,6-dimethoxy-4,5-dimethyloctane-2,7-dione?
The canonical SMILES for 3,6-dimethoxy-4,5-dimethyloctane-2,7-dione is COC(C(C)=O)C(C)C(C)C(OC)C(C)=O.
What is the InChIKey of 3,6-dimethoxy-4,5-dimethyloctane-2,7-dione?
The InChIKey is IQFJAPQTVMKYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-7(11(15-5)9(3)13)8(2)12(16-6)10(4)14/h7-8,11-12H,1-6H3.
What are the key properties of 3,6-dimethoxy-4,5-dimethyloctane-2,7-dione?
3,6-dimethoxy-4,5-dimethyloctane-2,7-dione has a molecular weight of 230.30 g/mol, XLogP of 1.47, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethoxy-4,5-dimethyloctane-2,7-dione is sourced from PubChem (CID 23387620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).