methyl (2S)-2-ethyl-2-propan-2-ylbut-3-enoate

C10H18O2 — CID 71425744

IUPACmethyl (2S)-2-ethyl-2-propan-2-ylbut-3-enoate
SMILESC=C[C@@](CC)(C(=O)OC)C(C)C
InChIInChI=1S/C10H18O2/c1-6-10(7-2,8(3)4)9(11)12-5/h6,8H,1,7H2,2-5H3/t10-/m0/s1
InChIKeyWCEGVWJZCVRXSE-JTQLQIEISA-N
MW170.25 g/mol
LogP2.40
Rot. Bonds4

About methyl (2S)-2-ethyl-2-propan-2-ylbut-3-enoate

methyl (2S)-2-ethyl-2-propan-2-ylbut-3-enoate (PubChem CID 71425744) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is methyl (2S)-2-ethyl-2-propan-2-ylbut-3-enoate.

Molecular Properties

Compound Namemethyl (2S)-2-ethyl-2-propan-2-ylbut-3-enoate
PubChem CID71425744
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Namemethyl (2S)-2-ethyl-2-propan-2-ylbut-3-enoate
SMILESC=C[C@@](CC)(C(=O)OC)C(C)C
InChIInChI=1S/C10H18O2/c1-6-10(7-2,8(3)4)9(11)12-5/h6,8H,1,7H2,2-5H3/t10-/m0/s1
InChIKeyWCEGVWJZCVRXSE-JTQLQIEISA-N
XLogP2.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.40
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-ethyl-2-propan-2-ylbut-3-enoate?
The IUPAC name of methyl (2S)-2-ethyl-2-propan-2-ylbut-3-enoate (CID 71425744) is methyl (2S)-2-ethyl-2-propan-2-ylbut-3-enoate.
What is the SMILES notation for methyl (2S)-2-ethyl-2-propan-2-ylbut-3-enoate?
The canonical SMILES for methyl (2S)-2-ethyl-2-propan-2-ylbut-3-enoate is C=C[C@@](CC)(C(=O)OC)C(C)C.
What is the InChIKey of methyl (2S)-2-ethyl-2-propan-2-ylbut-3-enoate?
The InChIKey is WCEGVWJZCVRXSE-JTQLQIEISA-N. The full InChI is InChI=1S/C10H18O2/c1-6-10(7-2,8(3)4)9(11)12-5/h6,8H,1,7H2,2-5H3/t10-/m0/s1.
What are the key properties of methyl (2S)-2-ethyl-2-propan-2-ylbut-3-enoate?
methyl (2S)-2-ethyl-2-propan-2-ylbut-3-enoate has a molecular weight of 170.25 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-ethyl-2-propan-2-ylbut-3-enoate is sourced from PubChem (CID 71425744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).