ethyl (3R)-3-acetyl-3-methylheptanoate

C12H22O3 — CID 16719375

IUPACethyl (3R)-3-acetyl-3-methylheptanoate
SMILESCCCC[C@](C)(CC(=O)OCC)C(C)=O
InChIInChI=1S/C12H22O3/c1-5-7-8-12(4,10(3)13)9-11(14)15-6-2/h5-9H2,1-4H3/t12-/m1/s1
InChIKeyRTXFCFWEJDCHAI-GFCCVEGCSA-N
MW214.30 g/mol
LogP2.73
Rot. Bonds7

About ethyl (3R)-3-acetyl-3-methylheptanoate

ethyl (3R)-3-acetyl-3-methylheptanoate (PubChem CID 16719375) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is ethyl (3R)-3-acetyl-3-methylheptanoate.

Molecular Properties

Compound Nameethyl (3R)-3-acetyl-3-methylheptanoate
PubChem CID16719375
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Nameethyl (3R)-3-acetyl-3-methylheptanoate
SMILESCCCC[C@](C)(CC(=O)OCC)C(C)=O
InChIInChI=1S/C12H22O3/c1-5-7-8-12(4,10(3)13)9-11(14)15-6-2/h5-9H2,1-4H3/t12-/m1/s1
InChIKeyRTXFCFWEJDCHAI-GFCCVEGCSA-N
XLogP2.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2S)-2-acetyl-2-methylhexanoate
CID 10679537
ethyl (2S)-2-(hydroxymethyl)-2-methylhexanoate
CID 122399068
triethyl nonane-1,5,5-tricarboxylate
CID 15567677
ethyl 3-tert-butyl-3-methylhexanoate
CID 134987959
tetraethyl pentadecane-4,4,10,10-tetracarboxylate
CID 134314067
ethyl 3-methyl-3-(methylamino)octanoate
CID 80558531
triethyl pentadecane-1,2,2-tricarboxylate
CID 86108292
ethyl 3,3-dimethylbutanoate;methane
CID 167622566
(3S)-3-ethyl-3-methylnonan-2-one
CID 177059310
ethyl 5-amino-2-bromo-2-methylpentanoate
CID 155676836
ethyl 2,2-dichlorohexanoate
CID 24975968
ethyl 5-acetyl-5-bromo-6-oxoheptanoate
CID 24770456

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-acetyl-3-methylheptanoate?
The IUPAC name of ethyl (3R)-3-acetyl-3-methylheptanoate (CID 16719375) is ethyl (3R)-3-acetyl-3-methylheptanoate.
What is the SMILES notation for ethyl (3R)-3-acetyl-3-methylheptanoate?
The canonical SMILES for ethyl (3R)-3-acetyl-3-methylheptanoate is CCCC[C@](C)(CC(=O)OCC)C(C)=O.
What is the InChIKey of ethyl (3R)-3-acetyl-3-methylheptanoate?
The InChIKey is RTXFCFWEJDCHAI-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H22O3/c1-5-7-8-12(4,10(3)13)9-11(14)15-6-2/h5-9H2,1-4H3/t12-/m1/s1.
What are the key properties of ethyl (3R)-3-acetyl-3-methylheptanoate?
ethyl (3R)-3-acetyl-3-methylheptanoate has a molecular weight of 214.30 g/mol, XLogP of 2.73, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-acetyl-3-methylheptanoate is sourced from PubChem (CID 16719375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).