[(Z)-2-methylidene-6-propanoyloxyhex-3-enyl] benzoate

C17H20O4 — CID 135032652

IUPAC[(Z)-2-methylidene-6-propanoyloxyhex-3-enyl] benzoate
SMILESC=C(/C=C\CCOC(=O)CC)COC(=O)c1ccccc1
InChIInChI=1S/C17H20O4/c1-3-16(18)20-12-8-7-9-14(2)13-21-17(19)15-10-5-4-6-11-15/h4-7,9-11H,2-3,8,12-13H2,1H3/b9-7-
InChIKeyJMNCQEDRSWBISQ-CLFYSBASSA-N
MW288.34 g/mol
LogP3.30
Rot. Bonds8

About [(Z)-2-methylidene-6-propanoyloxyhex-3-enyl] benzoate

[(Z)-2-methylidene-6-propanoyloxyhex-3-enyl] benzoate (PubChem CID 135032652) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is [(Z)-2-methylidene-6-propanoyloxyhex-3-enyl] benzoate.

Molecular Properties

Compound Name[(Z)-2-methylidene-6-propanoyloxyhex-3-enyl] benzoate
PubChem CID135032652
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Name[(Z)-2-methylidene-6-propanoyloxyhex-3-enyl] benzoate
SMILESC=C(/C=C\CCOC(=O)CC)COC(=O)c1ccccc1
InChIInChI=1S/C17H20O4/c1-3-16(18)20-12-8-7-9-14(2)13-21-17(19)15-10-5-4-6-11-15/h4-7,9-11H,2-3,8,12-13H2,1H3/b9-7-
InChIKeyJMNCQEDRSWBISQ-CLFYSBASSA-N
XLogP3.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-2-methylidene-6-propanoyloxyhex-3-enyl] benzoate?
The IUPAC name of [(Z)-2-methylidene-6-propanoyloxyhex-3-enyl] benzoate (CID 135032652) is [(Z)-2-methylidene-6-propanoyloxyhex-3-enyl] benzoate.
What is the SMILES notation for [(Z)-2-methylidene-6-propanoyloxyhex-3-enyl] benzoate?
The canonical SMILES for [(Z)-2-methylidene-6-propanoyloxyhex-3-enyl] benzoate is C=C(/C=C\CCOC(=O)CC)COC(=O)c1ccccc1.
What is the InChIKey of [(Z)-2-methylidene-6-propanoyloxyhex-3-enyl] benzoate?
The InChIKey is JMNCQEDRSWBISQ-CLFYSBASSA-N. The full InChI is InChI=1S/C17H20O4/c1-3-16(18)20-12-8-7-9-14(2)13-21-17(19)15-10-5-4-6-11-15/h4-7,9-11H,2-3,8,12-13H2,1H3/b9-7-.
What are the key properties of [(Z)-2-methylidene-6-propanoyloxyhex-3-enyl] benzoate?
[(Z)-2-methylidene-6-propanoyloxyhex-3-enyl] benzoate has a molecular weight of 288.34 g/mol, XLogP of 3.30, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-methylidene-6-propanoyloxyhex-3-enyl] benzoate is sourced from PubChem (CID 135032652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).