methyl (2S)-2-ethenyl-2-ethylhexanoate

C11H20O2 — CID 71425742

IUPACmethyl (2S)-2-ethenyl-2-ethylhexanoate
SMILESC=C[C@](CC)(CCCC)C(=O)OC
InChIInChI=1S/C11H20O2/c1-5-8-9-11(6-2,7-3)10(12)13-4/h6H,2,5,7-9H2,1,3-4H3/t11-/m0/s1
InChIKeyLEIVZLDHFULAMY-NSHDSACASA-N
MW184.28 g/mol
LogP2.93
Rot. Bonds6

About methyl (2S)-2-ethenyl-2-ethylhexanoate

methyl (2S)-2-ethenyl-2-ethylhexanoate (PubChem CID 71425742) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is methyl (2S)-2-ethenyl-2-ethylhexanoate.

Molecular Properties

Compound Namemethyl (2S)-2-ethenyl-2-ethylhexanoate
PubChem CID71425742
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Namemethyl (2S)-2-ethenyl-2-ethylhexanoate
SMILESC=C[C@](CC)(CCCC)C(=O)OC
InChIInChI=1S/C11H20O2/c1-5-8-9-11(6-2,7-3)10(12)13-4/h6H,2,5,7-9H2,1,3-4H3/t11-/m0/s1
InChIKeyLEIVZLDHFULAMY-NSHDSACASA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-ethenyl-2-ethylhexanoate?
The IUPAC name of methyl (2S)-2-ethenyl-2-ethylhexanoate (CID 71425742) is methyl (2S)-2-ethenyl-2-ethylhexanoate.
What is the SMILES notation for methyl (2S)-2-ethenyl-2-ethylhexanoate?
The canonical SMILES for methyl (2S)-2-ethenyl-2-ethylhexanoate is C=C[C@](CC)(CCCC)C(=O)OC.
What is the InChIKey of methyl (2S)-2-ethenyl-2-ethylhexanoate?
The InChIKey is LEIVZLDHFULAMY-NSHDSACASA-N. The full InChI is InChI=1S/C11H20O2/c1-5-8-9-11(6-2,7-3)10(12)13-4/h6H,2,5,7-9H2,1,3-4H3/t11-/m0/s1.
What are the key properties of methyl (2S)-2-ethenyl-2-ethylhexanoate?
methyl (2S)-2-ethenyl-2-ethylhexanoate has a molecular weight of 184.28 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-ethenyl-2-ethylhexanoate is sourced from PubChem (CID 71425742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).