3-methylbut-3-enyl butanoate

C9H16O2 — CID 6429316

IUPAC3-methylbut-3-enyl butanoate
SMILESC=C(C)CCOC(=O)CCC
InChIInChI=1S/C9H16O2/c1-4-5-9(10)11-7-6-8(2)3/h2,4-7H2,1,3H3
InChIKeyQXWHISNFDZLFAV-UHFFFAOYSA-N
MW156.22 g/mol
LogP2.30
Rot. Bonds5

About 3-methylbut-3-enyl butanoate

3-methylbut-3-enyl butanoate (PubChem CID 6429316) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 3-methylbut-3-enyl butanoate.

Molecular Properties

Compound Name3-methylbut-3-enyl butanoate
PubChem CID6429316
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name3-methylbut-3-enyl butanoate
SMILESC=C(C)CCOC(=O)CCC
InChIInChI=1S/C9H16O2/c1-4-5-9(10)11-7-6-8(2)3/h2,4-7H2,1,3H3
InChIKeyQXWHISNFDZLFAV-UHFFFAOYSA-N
XLogP2.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 52.30
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 butanoate?
The IUPAC name of 3-methylbut-3-enyl butanoate (CID 6429316) is 3-methylbut-3-enyl butanoate.
What is the SMILES notation for 3-methylbut-3-enyl butanoate?
The canonical SMILES for 3-methylbut-3-enyl butanoate is C=C(C)CCOC(=O)CCC.
What is the InChIKey of 3-methylbut-3-enyl butanoate?
The InChIKey is QXWHISNFDZLFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-4-5-9(10)11-7-6-8(2)3/h2,4-7H2,1,3H3.
What are the key properties of 3-methylbut-3-enyl butanoate?
3-methylbut-3-enyl butanoate has a molecular weight of 156.22 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-3-enyl butanoate is sourced from PubChem (CID 6429316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).