ethyl (2R,3S)-2,3-dimethylheptanoate

C11H22O2 — CID 12933610

IUPACethyl (2R,3S)-2,3-dimethylheptanoate
SMILESCCCC[C@H](C)[C@@H](C)C(=O)OCC
InChIInChI=1S/C11H22O2/c1-5-7-8-9(3)10(4)11(12)13-6-2/h9-10H,5-8H2,1-4H3/t9-,10+/m0/s1
InChIKeyZRNZPVOKMDAEGZ-VHSXEESVSA-N
MW186.29 g/mol
LogP3.01
Rot. Bonds6

About ethyl (2R,3S)-2,3-dimethylheptanoate

ethyl (2R,3S)-2,3-dimethylheptanoate (PubChem CID 12933610) has the molecular formula C11H22O2 and a molecular weight of 186.29 g/mol. Its IUPAC name is ethyl (2R,3S)-2,3-dimethylheptanoate.

Molecular Properties

Compound Nameethyl (2R,3S)-2,3-dimethylheptanoate
PubChem CID12933610
Molecular FormulaC11H22O2
Molecular Weight186.29 g/mol
Exact Mass186.16
IUPAC Nameethyl (2R,3S)-2,3-dimethylheptanoate
SMILESCCCC[C@H](C)[C@@H](C)C(=O)OCC
InChIInChI=1S/C11H22O2/c1-5-7-8-9(3)10(4)11(12)13-6-2/h9-10H,5-8H2,1-4H3/t9-,10+/m0/s1
InChIKeyZRNZPVOKMDAEGZ-VHSXEESVSA-N
XLogP3.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.29
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 2,3-dimethylpentanoate
CID 55255239
ethyl 3-ethyl-2-methylheptanoate
CID 144913747
ethyl 4,5-dimethylnonanoate
CID 91431397
ethyl 2-methylhexanoate
CID 12714009
dibutyl 2,3-dimethylnonadecanedioate
CID 87117918
3-ethoxycarbonyl-4-methyloctadecanoic acid
CID 174727043
dioctyl 2,3-dimethyldodecanedioate
CID 87116170
ethyl (2R,3S)-3-hydroxy-2-methylbutanoate
CID 642623
ethyl 2-aminohexanoate;hydrochloride
CID 18387178
ethyl 2-(1-ethoxycarbonyloxyethyl)hexanoate
CID 134283844
ethyl 9,10-dimethylhexadecanoate
CID 71392798
ethyl 2-(2-methylpropanoyl)hexanoate
CID 13421742

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-2,3-dimethylheptanoate?
The IUPAC name of ethyl (2R,3S)-2,3-dimethylheptanoate (CID 12933610) is ethyl (2R,3S)-2,3-dimethylheptanoate.
What is the SMILES notation for ethyl (2R,3S)-2,3-dimethylheptanoate?
The canonical SMILES for ethyl (2R,3S)-2,3-dimethylheptanoate is CCCC[C@H](C)[C@@H](C)C(=O)OCC.
What is the InChIKey of ethyl (2R,3S)-2,3-dimethylheptanoate?
The InChIKey is ZRNZPVOKMDAEGZ-VHSXEESVSA-N. The full InChI is InChI=1S/C11H22O2/c1-5-7-8-9(3)10(4)11(12)13-6-2/h9-10H,5-8H2,1-4H3/t9-,10+/m0/s1.
What are the key properties of ethyl (2R,3S)-2,3-dimethylheptanoate?
ethyl (2R,3S)-2,3-dimethylheptanoate has a molecular weight of 186.29 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-2,3-dimethylheptanoate is sourced from PubChem (CID 12933610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).