bis(2-ethylpentyl) 2-prop-2-enyl-2-propylpropanedioate

C23H42O4 — CID 171777544

IUPACbis(2-ethylpentyl) 2-prop-2-enyl-2-propylpropanedioate
SMILESC=CCC(CCC)(C(=O)OCC(CC)CCC)C(=O)OCC(CC)CCC
InChIInChI=1S/C23H42O4/c1-7-13-19(11-5)17-26-21(24)23(15-9-3,16-10-4)22(25)27-18-20(12-6)14-8-2/h9,19-20H,3,7-8,10-18H2,1-2,4-6H3
InChIKeyUHPAZCKKNNHWPT-UHFFFAOYSA-N
MW382.59 g/mol
LogP6.09
Rot. Bonds16

About bis(2-ethylpentyl) 2-prop-2-enyl-2-propylpropanedioate

bis(2-ethylpentyl) 2-prop-2-enyl-2-propylpropanedioate (PubChem CID 171777544) has the molecular formula C23H42O4 and a molecular weight of 382.59 g/mol. Its IUPAC name is bis(2-ethylpentyl) 2-prop-2-enyl-2-propylpropanedioate.

Molecular Properties

Compound Namebis(2-ethylpentyl) 2-prop-2-enyl-2-propylpropanedioate
PubChem CID171777544
Molecular FormulaC23H42O4
Molecular Weight382.59 g/mol
Exact Mass382.31
IUPAC Namebis(2-ethylpentyl) 2-prop-2-enyl-2-propylpropanedioate
SMILESC=CCC(CCC)(C(=O)OCC(CC)CCC)C(=O)OCC(CC)CCC
InChIInChI=1S/C23H42O4/c1-7-13-19(11-5)17-26-21(24)23(15-9-3,16-10-4)22(25)27-18-20(12-6)14-8-2/h9,19-20H,3,7-8,10-18H2,1-2,4-6H3
InChIKeyUHPAZCKKNNHWPT-UHFFFAOYSA-N
XLogP6.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.59
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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(2-ethylpentyl) 2-prop-2-enyl-2-propylpropanedioate?
The IUPAC name of bis(2-ethylpentyl) 2-prop-2-enyl-2-propylpropanedioate (CID 171777544) is bis(2-ethylpentyl) 2-prop-2-enyl-2-propylpropanedioate.
What is the SMILES notation for bis(2-ethylpentyl) 2-prop-2-enyl-2-propylpropanedioate?
The canonical SMILES for bis(2-ethylpentyl) 2-prop-2-enyl-2-propylpropanedioate is C=CCC(CCC)(C(=O)OCC(CC)CCC)C(=O)OCC(CC)CCC.
What is the InChIKey of bis(2-ethylpentyl) 2-prop-2-enyl-2-propylpropanedioate?
The InChIKey is UHPAZCKKNNHWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O4/c1-7-13-19(11-5)17-26-21(24)23(15-9-3,16-10-4)22(25)27-18-20(12-6)14-8-2/h9,19-20H,3,7-8,10-18H2,1-2,4-6H3.
What are the key properties of bis(2-ethylpentyl) 2-prop-2-enyl-2-propylpropanedioate?
bis(2-ethylpentyl) 2-prop-2-enyl-2-propylpropanedioate has a molecular weight of 382.59 g/mol, XLogP of 6.09, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethylpentyl) 2-prop-2-enyl-2-propylpropanedioate is sourced from PubChem (CID 171777544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).