[2-butyl-2-(prop-2-enoyloxymethyl)hexyl] prop-2-enoate

C17H28O4 — CID 54086482

IUPAC[2-butyl-2-(prop-2-enoyloxymethyl)hexyl] prop-2-enoate
SMILESC=CC(=O)OCC(CCCC)(CCCC)COC(=O)C=C
InChIInChI=1S/C17H28O4/c1-5-9-11-17(12-10-6-2,13-20-15(18)7-3)14-21-16(19)8-4/h7-8H,3-6,9-14H2,1-2H3
InChIKeyMQVVYOQHUUHPHS-UHFFFAOYSA-N
MW296.41 g/mol
LogP3.81
Rot. Bonds12

About [2-butyl-2-(prop-2-enoyloxymethyl)hexyl] prop-2-enoate

[2-butyl-2-(prop-2-enoyloxymethyl)hexyl] prop-2-enoate (PubChem CID 54086482) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is [2-butyl-2-(prop-2-enoyloxymethyl)hexyl] prop-2-enoate.

Molecular Properties

Compound Name[2-butyl-2-(prop-2-enoyloxymethyl)hexyl] prop-2-enoate
PubChem CID54086482
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name[2-butyl-2-(prop-2-enoyloxymethyl)hexyl] prop-2-enoate
SMILESC=CC(=O)OCC(CCCC)(CCCC)COC(=O)C=C
InChIInChI=1S/C17H28O4/c1-5-9-11-17(12-10-6-2,13-20-15(18)7-3)14-21-16(19)8-4/h7-8H,3-6,9-14H2,1-2H3
InChIKeyMQVVYOQHUUHPHS-UHFFFAOYSA-N
XLogP3.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-butyl-2-(prop-2-enoyloxymethyl)hexyl] prop-2-enoate?
The IUPAC name of [2-butyl-2-(prop-2-enoyloxymethyl)hexyl] prop-2-enoate (CID 54086482) is [2-butyl-2-(prop-2-enoyloxymethyl)hexyl] prop-2-enoate.
What is the SMILES notation for [2-butyl-2-(prop-2-enoyloxymethyl)hexyl] prop-2-enoate?
The canonical SMILES for [2-butyl-2-(prop-2-enoyloxymethyl)hexyl] prop-2-enoate is C=CC(=O)OCC(CCCC)(CCCC)COC(=O)C=C.
What is the InChIKey of [2-butyl-2-(prop-2-enoyloxymethyl)hexyl] prop-2-enoate?
The InChIKey is MQVVYOQHUUHPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O4/c1-5-9-11-17(12-10-6-2,13-20-15(18)7-3)14-21-16(19)8-4/h7-8H,3-6,9-14H2,1-2H3.
What are the key properties of [2-butyl-2-(prop-2-enoyloxymethyl)hexyl] prop-2-enoate?
[2-butyl-2-(prop-2-enoyloxymethyl)hexyl] prop-2-enoate has a molecular weight of 296.41 g/mol, XLogP of 3.81, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-butyl-2-(prop-2-enoyloxymethyl)hexyl] prop-2-enoate is sourced from PubChem (CID 54086482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).