[(E)-2-methylbut-2-enyl] 2-methylbutanoate

C10H18O2 — CID 6365994

IUPAC[(E)-2-methylbut-2-enyl] 2-methylbutanoate
SMILESC/C=C(\C)COC(=O)C(C)CC
InChIInChI=1S/C10H18O2/c1-5-8(3)7-12-10(11)9(4)6-2/h5,9H,6-7H2,1-4H3/b8-5+
InChIKeyNLADHFLYQUEJGQ-VMPITWQZSA-N
MW170.25 g/mol
LogP2.54
Rot. Bonds4

About [(E)-2-methylbut-2-enyl] 2-methylbutanoate

[(E)-2-methylbut-2-enyl] 2-methylbutanoate (PubChem CID 6365994) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is [(E)-2-methylbut-2-enyl] 2-methylbutanoate.

Molecular Properties

Compound Name[(E)-2-methylbut-2-enyl] 2-methylbutanoate
PubChem CID6365994
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name[(E)-2-methylbut-2-enyl] 2-methylbutanoate
SMILESC/C=C(\C)COC(=O)C(C)CC
InChIInChI=1S/C10H18O2/c1-5-8(3)7-12-10(11)9(4)6-2/h5,9H,6-7H2,1-4H3/b8-5+
InChIKeyNLADHFLYQUEJGQ-VMPITWQZSA-N
XLogP2.54
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 ≤ 52.54
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 [(E)-2-methylbut-2-enyl] 2-methylbutanoate?
The IUPAC name of [(E)-2-methylbut-2-enyl] 2-methylbutanoate (CID 6365994) is [(E)-2-methylbut-2-enyl] 2-methylbutanoate.
What is the SMILES notation for [(E)-2-methylbut-2-enyl] 2-methylbutanoate?
The canonical SMILES for [(E)-2-methylbut-2-enyl] 2-methylbutanoate is C/C=C(\C)COC(=O)C(C)CC.
What is the InChIKey of [(E)-2-methylbut-2-enyl] 2-methylbutanoate?
The InChIKey is NLADHFLYQUEJGQ-VMPITWQZSA-N. The full InChI is InChI=1S/C10H18O2/c1-5-8(3)7-12-10(11)9(4)6-2/h5,9H,6-7H2,1-4H3/b8-5+.
What are the key properties of [(E)-2-methylbut-2-enyl] 2-methylbutanoate?
[(E)-2-methylbut-2-enyl] 2-methylbutanoate has a molecular weight of 170.25 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-methylbut-2-enyl] 2-methylbutanoate is sourced from PubChem (CID 6365994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).