diethyl 2-[(Z)-octadec-9-enyl]propanedioate

C25H46O4 — CID 15319588

IUPACdiethyl 2-[(Z)-octadec-9-enyl]propanedioate
SMILESCCCCCCCC/C=C\CCCCCCCCC(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C25H46O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24(26)28-5-2)25(27)29-6-3/h13-14,23H,4-12,15-22H2,1-3H3/b14-13-
InChIKeyJOJDZGPQHKYBET-YPKPFQOOSA-N
MW410.64 g/mol
LogP7.16
Rot. Bonds20

About diethyl 2-[(Z)-octadec-9-enyl]propanedioate

diethyl 2-[(Z)-octadec-9-enyl]propanedioate (PubChem CID 15319588) has the molecular formula C25H46O4 and a molecular weight of 410.64 g/mol. Its IUPAC name is diethyl 2-[(Z)-octadec-9-enyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(Z)-octadec-9-enyl]propanedioate
PubChem CID15319588
Molecular FormulaC25H46O4
Molecular Weight410.64 g/mol
Exact Mass410.34
IUPAC Namediethyl 2-[(Z)-octadec-9-enyl]propanedioate
SMILESCCCCCCCC/C=C\CCCCCCCCC(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C25H46O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24(26)28-5-2)25(27)29-6-3/h13-14,23H,4-12,15-22H2,1-3H3/b14-13-
InChIKeyJOJDZGPQHKYBET-YPKPFQOOSA-N
XLogP7.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.64
LogP ≤ 57.16
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-[(Z)-octadec-9-enyl]propanedioate?
The IUPAC name of diethyl 2-[(Z)-octadec-9-enyl]propanedioate (CID 15319588) is diethyl 2-[(Z)-octadec-9-enyl]propanedioate.
What is the SMILES notation for diethyl 2-[(Z)-octadec-9-enyl]propanedioate?
The canonical SMILES for diethyl 2-[(Z)-octadec-9-enyl]propanedioate is CCCCCCCC/C=C\CCCCCCCCC(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[(Z)-octadec-9-enyl]propanedioate?
The InChIKey is JOJDZGPQHKYBET-YPKPFQOOSA-N. The full InChI is InChI=1S/C25H46O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24(26)28-5-2)25(27)29-6-3/h13-14,23H,4-12,15-22H2,1-3H3/b14-13-.
What are the key properties of diethyl 2-[(Z)-octadec-9-enyl]propanedioate?
diethyl 2-[(Z)-octadec-9-enyl]propanedioate has a molecular weight of 410.64 g/mol, XLogP of 7.16, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(Z)-octadec-9-enyl]propanedioate is sourced from PubChem (CID 15319588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).