5-acetyl-3-(2,2-dimethylpropyl)-7-ethyl-3,5,7-trimethylnonane-2,8-dione

C21H38O3 — CID 130177463

IUPAC5-acetyl-3-(2,2-dimethylpropyl)-7-ethyl-3,5,7-trimethylnonane-2,8-dione
SMILESCCC(C)(CC(C)(CC(C)(CC(C)(C)C)C(C)=O)C(C)=O)C(C)=O
InChIInChI=1S/C21H38O3/c1-11-19(8,15(2)22)13-21(10,17(4)24)14-20(9,16(3)23)12-18(5,6)7/h11-14H2,1-10H3
InChIKeyQMXYSEIKVKVENT-UHFFFAOYSA-N
MW338.53 g/mol
LogP5.40
Rot. Bonds9

About 5-acetyl-3-(2,2-dimethylpropyl)-7-ethyl-3,5,7-trimethylnonane-2,8-dione

5-acetyl-3-(2,2-dimethylpropyl)-7-ethyl-3,5,7-trimethylnonane-2,8-dione (PubChem CID 130177463) has the molecular formula C21H38O3 and a molecular weight of 338.53 g/mol. Its IUPAC name is 5-acetyl-3-(2,2-dimethylpropyl)-7-ethyl-3,5,7-trimethylnonane-2,8-dione.

Molecular Properties

Compound Name5-acetyl-3-(2,2-dimethylpropyl)-7-ethyl-3,5,7-trimethylnonane-2,8-dione
PubChem CID130177463
Molecular FormulaC21H38O3
Molecular Weight338.53 g/mol
Exact Mass338.28
IUPAC Name5-acetyl-3-(2,2-dimethylpropyl)-7-ethyl-3,5,7-trimethylnonane-2,8-dione
SMILESCCC(C)(CC(C)(CC(C)(CC(C)(C)C)C(C)=O)C(C)=O)C(C)=O
InChIInChI=1S/C21H38O3/c1-11-19(8,15(2)22)13-21(10,17(4)24)14-20(9,16(3)23)12-18(5,6)7/h11-14H2,1-10H3
InChIKeyQMXYSEIKVKVENT-UHFFFAOYSA-N
XLogP5.40
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.53
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-ethyl-2,2,4-trimethyl-5-oxohexanoyl chloride
CID 23391468
3,5,5-trimethyl-3-(2-methylpropyl)hexan-2-one
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5-acetyl-3,3,5,7,7-pentamethylnonane-2,8-dione
CID 58195604
(2,4-diethyl-2,4-dimethyl-5-oxohexoxy)-trihydroxyphosphanium
CID 88943906
3-methyl-3-(trimethylsilylmethyl)pentan-2-one
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3-ethyl-3-methylhex-5-yn-2-one
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2-cyclohexylpropan-2-yl 2-ethyl-2,4,4-trimethylpentanoate
CID 144518122
ethyl 4-acetyl-2-ethyl-2,4,6,6-tetramethyl-7-oxooctanoate
CID 58612876
(3R)-3-ethyl-3,6-dimethylhept-5-en-2-one
CID 118389184
3-ethyl-3,6-dimethyl-5-methylidenehept-6-en-2-one
CID 59467315
(3S)-3-ethyl-3-methylnonan-2-one
CID 177059310
2-(2,2-dimethylpropyl)-2,4,4-trimethyl-N-(2-methylbutan-2-yl)pentanamide
CID 155260719

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-3-(2,2-dimethylpropyl)-7-ethyl-3,5,7-trimethylnonane-2,8-dione?
The IUPAC name of 5-acetyl-3-(2,2-dimethylpropyl)-7-ethyl-3,5,7-trimethylnonane-2,8-dione (CID 130177463) is 5-acetyl-3-(2,2-dimethylpropyl)-7-ethyl-3,5,7-trimethylnonane-2,8-dione.
What is the SMILES notation for 5-acetyl-3-(2,2-dimethylpropyl)-7-ethyl-3,5,7-trimethylnonane-2,8-dione?
The canonical SMILES for 5-acetyl-3-(2,2-dimethylpropyl)-7-ethyl-3,5,7-trimethylnonane-2,8-dione is CCC(C)(CC(C)(CC(C)(CC(C)(C)C)C(C)=O)C(C)=O)C(C)=O.
What is the InChIKey of 5-acetyl-3-(2,2-dimethylpropyl)-7-ethyl-3,5,7-trimethylnonane-2,8-dione?
The InChIKey is QMXYSEIKVKVENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O3/c1-11-19(8,15(2)22)13-21(10,17(4)24)14-20(9,16(3)23)12-18(5,6)7/h11-14H2,1-10H3.
What are the key properties of 5-acetyl-3-(2,2-dimethylpropyl)-7-ethyl-3,5,7-trimethylnonane-2,8-dione?
5-acetyl-3-(2,2-dimethylpropyl)-7-ethyl-3,5,7-trimethylnonane-2,8-dione has a molecular weight of 338.53 g/mol, XLogP of 5.40, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-3-(2,2-dimethylpropyl)-7-ethyl-3,5,7-trimethylnonane-2,8-dione is sourced from PubChem (CID 130177463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).