diethyl 2-[(E)-non-2-enyl]-2-prop-2-enylpropanedioate

C19H32O4 — CID 87602497

IUPACdiethyl 2-[(E)-non-2-enyl]-2-prop-2-enylpropanedioate
SMILESC=CCC(C/C=C/CCCCCC)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C19H32O4/c1-5-9-10-11-12-13-14-16-19(15-6-2,17(20)22-7-3)18(21)23-8-4/h6,13-14H,2,5,7-12,15-16H2,1,3-4H3/b14-13+
InChIKeyPYDMKFMZNUFOKT-BUHFOSPRSA-N
MW324.46 g/mol
LogP4.59
Rot. Bonds13

About diethyl 2-[(E)-non-2-enyl]-2-prop-2-enylpropanedioate

diethyl 2-[(E)-non-2-enyl]-2-prop-2-enylpropanedioate (PubChem CID 87602497) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is diethyl 2-[(E)-non-2-enyl]-2-prop-2-enylpropanedioate.

Molecular Properties

Compound Namediethyl 2-[(E)-non-2-enyl]-2-prop-2-enylpropanedioate
PubChem CID87602497
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Namediethyl 2-[(E)-non-2-enyl]-2-prop-2-enylpropanedioate
SMILESC=CCC(C/C=C/CCCCCC)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C19H32O4/c1-5-9-10-11-12-13-14-16-19(15-6-2,17(20)22-7-3)18(21)23-8-4/h6,13-14H,2,5,7-12,15-16H2,1,3-4H3/b14-13+
InChIKeyPYDMKFMZNUFOKT-BUHFOSPRSA-N
XLogP4.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 54.59
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 diethyl 2-[(E)-non-2-enyl]-2-prop-2-enylpropanedioate?
The IUPAC name of diethyl 2-[(E)-non-2-enyl]-2-prop-2-enylpropanedioate (CID 87602497) is diethyl 2-[(E)-non-2-enyl]-2-prop-2-enylpropanedioate.
What is the SMILES notation for diethyl 2-[(E)-non-2-enyl]-2-prop-2-enylpropanedioate?
The canonical SMILES for diethyl 2-[(E)-non-2-enyl]-2-prop-2-enylpropanedioate is C=CCC(C/C=C/CCCCCC)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[(E)-non-2-enyl]-2-prop-2-enylpropanedioate?
The InChIKey is PYDMKFMZNUFOKT-BUHFOSPRSA-N. The full InChI is InChI=1S/C19H32O4/c1-5-9-10-11-12-13-14-16-19(15-6-2,17(20)22-7-3)18(21)23-8-4/h6,13-14H,2,5,7-12,15-16H2,1,3-4H3/b14-13+.
What are the key properties of diethyl 2-[(E)-non-2-enyl]-2-prop-2-enylpropanedioate?
diethyl 2-[(E)-non-2-enyl]-2-prop-2-enylpropanedioate has a molecular weight of 324.46 g/mol, XLogP of 4.59, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(E)-non-2-enyl]-2-prop-2-enylpropanedioate is sourced from PubChem (CID 87602497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).