hex-5-enyl 2-methylbutanoate

C11H20O2 — CID 58240624

IUPAChex-5-enyl 2-methylbutanoate
SMILESC=CCCCCOC(=O)C(C)CC
InChIInChI=1S/C11H20O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h4,10H,1,5-9H2,2-3H3
InChIKeyYMYYRUPHQHBWCZ-UHFFFAOYSA-N
MW184.28 g/mol
LogP2.93
Rot. Bonds7

About hex-5-enyl 2-methylbutanoate

hex-5-enyl 2-methylbutanoate (PubChem CID 58240624) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is hex-5-enyl 2-methylbutanoate.

Molecular Properties

Compound Namehex-5-enyl 2-methylbutanoate
PubChem CID58240624
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Namehex-5-enyl 2-methylbutanoate
SMILESC=CCCCCOC(=O)C(C)CC
InChIInChI=1S/C11H20O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h4,10H,1,5-9H2,2-3H3
InChIKeyYMYYRUPHQHBWCZ-UHFFFAOYSA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
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 hex-5-enyl 2-methylbutanoate?
The IUPAC name of hex-5-enyl 2-methylbutanoate (CID 58240624) is hex-5-enyl 2-methylbutanoate.
What is the SMILES notation for hex-5-enyl 2-methylbutanoate?
The canonical SMILES for hex-5-enyl 2-methylbutanoate is C=CCCCCOC(=O)C(C)CC.
What is the InChIKey of hex-5-enyl 2-methylbutanoate?
The InChIKey is YMYYRUPHQHBWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h4,10H,1,5-9H2,2-3H3.
What are the key properties of hex-5-enyl 2-methylbutanoate?
hex-5-enyl 2-methylbutanoate has a molecular weight of 184.28 g/mol, XLogP of 2.93, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hex-5-enyl 2-methylbutanoate is sourced from PubChem (CID 58240624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).