[(E)-hex-3-enyl] 3-methylbutanoate

C11H20O2 — CID 6154324

IUPAC[(E)-hex-3-enyl] 3-methylbutanoate
SMILESCC/C=C/CCOC(=O)CC(C)C
InChIInChI=1S/C11H20O2/c1-4-5-6-7-8-13-11(12)9-10(2)3/h5-6,10H,4,7-9H2,1-3H3/b6-5+
InChIKeyAIQLNKITFBJPFO-AATRIKPKSA-N
MW184.28 g/mol
LogP2.93
Rot. Bonds6

About [(E)-hex-3-enyl] 3-methylbutanoate

[(E)-hex-3-enyl] 3-methylbutanoate (PubChem CID 6154324) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is [(E)-hex-3-enyl] 3-methylbutanoate.

Molecular Properties

Compound Name[(E)-hex-3-enyl] 3-methylbutanoate
PubChem CID6154324
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name[(E)-hex-3-enyl] 3-methylbutanoate
SMILESCC/C=C/CCOC(=O)CC(C)C
InChIInChI=1S/C11H20O2/c1-4-5-6-7-8-13-11(12)9-10(2)3/h5-6,10H,4,7-9H2,1-3H3/b6-5+
InChIKeyAIQLNKITFBJPFO-AATRIKPKSA-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-hex-3-enyl] 3-methylbutanoate?
The IUPAC name of [(E)-hex-3-enyl] 3-methylbutanoate (CID 6154324) is [(E)-hex-3-enyl] 3-methylbutanoate.
What is the SMILES notation for [(E)-hex-3-enyl] 3-methylbutanoate?
The canonical SMILES for [(E)-hex-3-enyl] 3-methylbutanoate is CC/C=C/CCOC(=O)CC(C)C.
What is the InChIKey of [(E)-hex-3-enyl] 3-methylbutanoate?
The InChIKey is AIQLNKITFBJPFO-AATRIKPKSA-N. The full InChI is InChI=1S/C11H20O2/c1-4-5-6-7-8-13-11(12)9-10(2)3/h5-6,10H,4,7-9H2,1-3H3/b6-5+.
What are the key properties of [(E)-hex-3-enyl] 3-methylbutanoate?
[(E)-hex-3-enyl] 3-methylbutanoate 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 [(E)-hex-3-enyl] 3-methylbutanoate is sourced from PubChem (CID 6154324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).