3-methylbut-3-enyl 2-methylpentanoate

C11H20O2 — CID 170849350

IUPAC3-methylbut-3-enyl 2-methylpentanoate
SMILESC=C(C)CCOC(=O)C(C)CCC
InChIInChI=1S/C11H20O2/c1-5-6-10(4)11(12)13-8-7-9(2)3/h10H,2,5-8H2,1,3-4H3
InChIKeyZRIDOPCIWRUDAF-UHFFFAOYSA-N
MW184.28 g/mol
LogP2.93
Rot. Bonds6

About 3-methylbut-3-enyl 2-methylpentanoate

3-methylbut-3-enyl 2-methylpentanoate (PubChem CID 170849350) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is 3-methylbut-3-enyl 2-methylpentanoate.

Molecular Properties

Compound Name3-methylbut-3-enyl 2-methylpentanoate
PubChem CID170849350
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name3-methylbut-3-enyl 2-methylpentanoate
SMILESC=C(C)CCOC(=O)C(C)CCC
InChIInChI=1S/C11H20O2/c1-5-6-10(4)11(12)13-8-7-9(2)3/h10H,2,5-8H2,1,3-4H3
InChIKeyZRIDOPCIWRUDAF-UHFFFAOYSA-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 3-methylbut-3-enyl 2-methylpentanoate?
The IUPAC name of 3-methylbut-3-enyl 2-methylpentanoate (CID 170849350) is 3-methylbut-3-enyl 2-methylpentanoate.
What is the SMILES notation for 3-methylbut-3-enyl 2-methylpentanoate?
The canonical SMILES for 3-methylbut-3-enyl 2-methylpentanoate is C=C(C)CCOC(=O)C(C)CCC.
What is the InChIKey of 3-methylbut-3-enyl 2-methylpentanoate?
The InChIKey is ZRIDOPCIWRUDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-5-6-10(4)11(12)13-8-7-9(2)3/h10H,2,5-8H2,1,3-4H3.
What are the key properties of 3-methylbut-3-enyl 2-methylpentanoate?
3-methylbut-3-enyl 2-methylpentanoate 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 3-methylbut-3-enyl 2-methylpentanoate is sourced from PubChem (CID 170849350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).