bis(hex-5-enyl) 2-prop-2-enyl-2-propylpropanedioate

C21H34O4 — CID 171777529

IUPACbis(hex-5-enyl) 2-prop-2-enyl-2-propylpropanedioate
SMILESC=CCCCCOC(=O)C(CC=C)(CCC)C(=O)OCCCCC=C
InChIInChI=1S/C21H34O4/c1-5-9-11-13-17-24-19(22)21(15-7-3,16-8-4)20(23)25-18-14-12-10-6-2/h5-7H,1-3,8-18H2,4H3
InChIKeyHRVKCIAGOOSRFP-UHFFFAOYSA-N
MW350.50 g/mol
LogP5.15
Rot. Bonds16

About bis(hex-5-enyl) 2-prop-2-enyl-2-propylpropanedioate

bis(hex-5-enyl) 2-prop-2-enyl-2-propylpropanedioate (PubChem CID 171777529) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is bis(hex-5-enyl) 2-prop-2-enyl-2-propylpropanedioate.

Molecular Properties

Compound Namebis(hex-5-enyl) 2-prop-2-enyl-2-propylpropanedioate
PubChem CID171777529
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Namebis(hex-5-enyl) 2-prop-2-enyl-2-propylpropanedioate
SMILESC=CCCCCOC(=O)C(CC=C)(CCC)C(=O)OCCCCC=C
InChIInChI=1S/C21H34O4/c1-5-9-11-13-17-24-19(22)21(15-7-3,16-8-4)20(23)25-18-14-12-10-6-2/h5-7H,1-3,8-18H2,4H3
InChIKeyHRVKCIAGOOSRFP-UHFFFAOYSA-N
XLogP5.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.50
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(hex-5-enyl) 2-prop-2-enyl-2-propylpropanedioate?
The IUPAC name of bis(hex-5-enyl) 2-prop-2-enyl-2-propylpropanedioate (CID 171777529) is bis(hex-5-enyl) 2-prop-2-enyl-2-propylpropanedioate.
What is the SMILES notation for bis(hex-5-enyl) 2-prop-2-enyl-2-propylpropanedioate?
The canonical SMILES for bis(hex-5-enyl) 2-prop-2-enyl-2-propylpropanedioate is C=CCCCCOC(=O)C(CC=C)(CCC)C(=O)OCCCCC=C.
What is the InChIKey of bis(hex-5-enyl) 2-prop-2-enyl-2-propylpropanedioate?
The InChIKey is HRVKCIAGOOSRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O4/c1-5-9-11-13-17-24-19(22)21(15-7-3,16-8-4)20(23)25-18-14-12-10-6-2/h5-7H,1-3,8-18H2,4H3.
What are the key properties of bis(hex-5-enyl) 2-prop-2-enyl-2-propylpropanedioate?
bis(hex-5-enyl) 2-prop-2-enyl-2-propylpropanedioate has a molecular weight of 350.50 g/mol, XLogP of 5.15, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(hex-5-enyl) 2-prop-2-enyl-2-propylpropanedioate is sourced from PubChem (CID 171777529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).