(3R,6S)-3,6,7-trimethyloctane-2,5-dione

C11H20O2 — CID 144941918

IUPAC(3R,6S)-3,6,7-trimethyloctane-2,5-dione
SMILESCC(=O)[C@H](C)CC(=O)[C@@H](C)C(C)C
InChIInChI=1S/C11H20O2/c1-7(2)9(4)11(13)6-8(3)10(5)12/h7-9H,6H2,1-5H3/t8-,9+/m1/s1
InChIKeyGZKPOEJKBHKCOA-BDAKNGLRSA-N
MW184.28 g/mol
LogP2.46
Rot. Bonds5

About (3R,6S)-3,6,7-trimethyloctane-2,5-dione

(3R,6S)-3,6,7-trimethyloctane-2,5-dione (PubChem CID 144941918) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is (3R,6S)-3,6,7-trimethyloctane-2,5-dione.

Molecular Properties

Compound Name(3R,6S)-3,6,7-trimethyloctane-2,5-dione
PubChem CID144941918
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name(3R,6S)-3,6,7-trimethyloctane-2,5-dione
SMILESCC(=O)[C@H](C)CC(=O)[C@@H](C)C(C)C
InChIInChI=1S/C11H20O2/c1-7(2)9(4)11(13)6-8(3)10(5)12/h7-9H,6H2,1-5H3/t8-,9+/m1/s1
InChIKeyGZKPOEJKBHKCOA-BDAKNGLRSA-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

(3S)-3-methyl-4-oxopentanoic acid
CID 12576879
(3S)-3,5-dimethylhex-5-en-2-one
CID 45085211
3,4-dimethylpentan-2-one;sulfane
CID 158809949
4-methyl-2,5-dioxohexanal
CID 23590125
3,6,6-trimethylheptane-2,5-dione
CID 58992313
2,5,6-trimethylhept-1-en-4-one
CID 115780430
(4R)-4-methyl-1,1-diphenylhexane-2,5-dione
CID 159281542
ethyl (3R)-3-methyl-4-oxopentanoate
CID 14870757
6-chloro-3,5-dimethylhex-5-en-2-one
CID 106439161
2,3-dimethylheptan-4-one
CID 19867142
(3R)-2,3-dimethylheptan-4-one
CID 121285503
tert-butyl (2S)-2-aminopropanoate;tert-butyl (2R,5S)-2,5,6-trimethyl-4-oxoheptanoate;(2S)-2,3-dimethylbutanoic acid
CID 158867673

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-3,6,7-trimethyloctane-2,5-dione?
The IUPAC name of (3R,6S)-3,6,7-trimethyloctane-2,5-dione (CID 144941918) is (3R,6S)-3,6,7-trimethyloctane-2,5-dione.
What is the SMILES notation for (3R,6S)-3,6,7-trimethyloctane-2,5-dione?
The canonical SMILES for (3R,6S)-3,6,7-trimethyloctane-2,5-dione is CC(=O)[C@H](C)CC(=O)[C@@H](C)C(C)C.
What is the InChIKey of (3R,6S)-3,6,7-trimethyloctane-2,5-dione?
The InChIKey is GZKPOEJKBHKCOA-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H20O2/c1-7(2)9(4)11(13)6-8(3)10(5)12/h7-9H,6H2,1-5H3/t8-,9+/m1/s1.
What are the key properties of (3R,6S)-3,6,7-trimethyloctane-2,5-dione?
(3R,6S)-3,6,7-trimethyloctane-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 (3R,6S)-3,6,7-trimethyloctane-2,5-dione is sourced from PubChem (CID 144941918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).