[(E)-2-methylhex-2-enyl] butanoate

C11H20O2 — CID 6366000

IUPAC[(E)-2-methylhex-2-enyl] butanoate
SMILESCCC/C=C(\C)COC(=O)CCC
InChIInChI=1S/C11H20O2/c1-4-6-8-10(3)9-13-11(12)7-5-2/h8H,4-7,9H2,1-3H3/b10-8+
InChIKeySJKVXBSVDPKUFG-CSKARUKUSA-N
MW184.28 g/mol
LogP3.08
Rot. Bonds6

About [(E)-2-methylhex-2-enyl] butanoate

[(E)-2-methylhex-2-enyl] butanoate (PubChem CID 6366000) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is [(E)-2-methylhex-2-enyl] butanoate.

Molecular Properties

Compound Name[(E)-2-methylhex-2-enyl] butanoate
PubChem CID6366000
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name[(E)-2-methylhex-2-enyl] butanoate
SMILESCCC/C=C(\C)COC(=O)CCC
InChIInChI=1S/C11H20O2/c1-4-6-8-10(3)9-13-11(12)7-5-2/h8H,4-7,9H2,1-3H3/b10-8+
InChIKeySJKVXBSVDPKUFG-CSKARUKUSA-N
XLogP3.08
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 ≤ 53.08
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-methylhex-2-enyl] butanoate?
The IUPAC name of [(E)-2-methylhex-2-enyl] butanoate (CID 6366000) is [(E)-2-methylhex-2-enyl] butanoate.
What is the SMILES notation for [(E)-2-methylhex-2-enyl] butanoate?
The canonical SMILES for [(E)-2-methylhex-2-enyl] butanoate is CCC/C=C(\C)COC(=O)CCC.
What is the InChIKey of [(E)-2-methylhex-2-enyl] butanoate?
The InChIKey is SJKVXBSVDPKUFG-CSKARUKUSA-N. The full InChI is InChI=1S/C11H20O2/c1-4-6-8-10(3)9-13-11(12)7-5-2/h8H,4-7,9H2,1-3H3/b10-8+.
What are the key properties of [(E)-2-methylhex-2-enyl] butanoate?
[(E)-2-methylhex-2-enyl] butanoate has a molecular weight of 184.28 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-methylhex-2-enyl] butanoate is sourced from PubChem (CID 6366000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).