hexyl 2-prop-2-enoyloxybenzoate

C16H20O4 — CID 23648078

IUPAChexyl 2-prop-2-enoyloxybenzoate
SMILESC=CC(=O)Oc1ccccc1C(=O)OCCCCCC
InChIInChI=1S/C16H20O4/c1-3-5-6-9-12-19-16(18)13-10-7-8-11-14(13)20-15(17)4-2/h4,7-8,10-11H,2-3,5-6,9,12H2,1H3
InChIKeyXJUAUMZIIVCBQN-UHFFFAOYSA-N
MW276.33 g/mol
LogP3.52
Rot. Bonds8

About hexyl 2-prop-2-enoyloxybenzoate

hexyl 2-prop-2-enoyloxybenzoate (PubChem CID 23648078) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is hexyl 2-prop-2-enoyloxybenzoate.

Molecular Properties

Compound Namehexyl 2-prop-2-enoyloxybenzoate
PubChem CID23648078
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Namehexyl 2-prop-2-enoyloxybenzoate
SMILESC=CC(=O)Oc1ccccc1C(=O)OCCCCCC
InChIInChI=1S/C16H20O4/c1-3-5-6-9-12-19-16(18)13-10-7-8-11-14(13)20-15(17)4-2/h4,7-8,10-11H,2-3,5-6,9,12H2,1H3
InChIKeyXJUAUMZIIVCBQN-UHFFFAOYSA-N
XLogP3.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hexyl 2-prop-2-enoyloxybenzoate?
The IUPAC name of hexyl 2-prop-2-enoyloxybenzoate (CID 23648078) is hexyl 2-prop-2-enoyloxybenzoate.
What is the SMILES notation for hexyl 2-prop-2-enoyloxybenzoate?
The canonical SMILES for hexyl 2-prop-2-enoyloxybenzoate is C=CC(=O)Oc1ccccc1C(=O)OCCCCCC.
What is the InChIKey of hexyl 2-prop-2-enoyloxybenzoate?
The InChIKey is XJUAUMZIIVCBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-3-5-6-9-12-19-16(18)13-10-7-8-11-14(13)20-15(17)4-2/h4,7-8,10-11H,2-3,5-6,9,12H2,1H3.
What are the key properties of hexyl 2-prop-2-enoyloxybenzoate?
hexyl 2-prop-2-enoyloxybenzoate has a molecular weight of 276.33 g/mol, XLogP of 3.52, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-prop-2-enoyloxybenzoate is sourced from PubChem (CID 23648078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).