2-methylpropyl (2S)-2-ethylhexanoate

C12H24O2 — CID 40565508

IUPAC2-methylpropyl (2S)-2-ethylhexanoate
SMILESCCCC[C@H](CC)C(=O)OCC(C)C
InChIInChI=1S/C12H24O2/c1-5-7-8-11(6-2)12(13)14-9-10(3)4/h10-11H,5-9H2,1-4H3/t11-/m0/s1
InChIKeyFPBZIVPZCGICNQ-NSHDSACASA-N
MW200.32 g/mol
LogP3.40
Rot. Bonds7

About 2-methylpropyl (2S)-2-ethylhexanoate

2-methylpropyl (2S)-2-ethylhexanoate (PubChem CID 40565508) has the molecular formula C12H24O2 and a molecular weight of 200.32 g/mol. Its IUPAC name is 2-methylpropyl (2S)-2-ethylhexanoate.

Molecular Properties

Compound Name2-methylpropyl (2S)-2-ethylhexanoate
PubChem CID40565508
Molecular FormulaC12H24O2
Molecular Weight200.32 g/mol
Exact Mass200.18
IUPAC Name2-methylpropyl (2S)-2-ethylhexanoate
SMILESCCCC[C@H](CC)C(=O)OCC(C)C
InChIInChI=1S/C12H24O2/c1-5-7-8-11(6-2)12(13)14-9-10(3)4/h10-11H,5-9H2,1-4H3/t11-/m0/s1
InChIKeyFPBZIVPZCGICNQ-NSHDSACASA-N
XLogP3.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.32
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

alumane;2-methylpropyl 2-ethylhexanoate
CID 174410098
2-methylpropyl 2-ethylnonanoate
CID 175297252
[(2R)-2-hydroxypropyl] (2R)-2-ethylhexanoate
CID 93482323
[5-(2-ethylhexanoyloxy)-2,4-dimethylpentyl] 2-ethylhexanoate
CID 139749095
[2-[(2R)-2-ethylhexanoyl]oxy-3-[(2S)-2-ethylhexanoyl]oxypropyl] (2R)-2-ethylhexanoate
CID 73416086
2-heptylundecyl 2-ethylhexanoate
CID 88536856
2-pentylundecyl 2-ethylhexanoate
CID 11462797
carbonic acid;ethyl 2-ethylhexanoate
CID 175024500
3-[(2S)-2-ethylhexanoyl]oxypropyl (2R)-2-ethylhexanoate
CID 125473302
bis(2-methylpropyl) 2-butylpropanedioate
CID 141396067
1-hydroxyethyl 2-ethylhexanoate
CID 22112693
butyl 2-ethylhexanoate;λ2-stannane
CID 174507842

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (2S)-2-ethylhexanoate?
The IUPAC name of 2-methylpropyl (2S)-2-ethylhexanoate (CID 40565508) is 2-methylpropyl (2S)-2-ethylhexanoate.
What is the SMILES notation for 2-methylpropyl (2S)-2-ethylhexanoate?
The canonical SMILES for 2-methylpropyl (2S)-2-ethylhexanoate is CCCC[C@H](CC)C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl (2S)-2-ethylhexanoate?
The InChIKey is FPBZIVPZCGICNQ-NSHDSACASA-N. The full InChI is InChI=1S/C12H24O2/c1-5-7-8-11(6-2)12(13)14-9-10(3)4/h10-11H,5-9H2,1-4H3/t11-/m0/s1.
What are the key properties of 2-methylpropyl (2S)-2-ethylhexanoate?
2-methylpropyl (2S)-2-ethylhexanoate has a molecular weight of 200.32 g/mol, XLogP of 3.40, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (2S)-2-ethylhexanoate is sourced from PubChem (CID 40565508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).