2-ethylhexyl (Z)-docos-13-enoate

C30H58O2 — CID 20833813

IUPAC2-ethylhexyl (Z)-docos-13-enoate
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OCC(CC)CCCC
InChIInChI=1S/C30H58O2/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-30(31)32-28-29(6-3)26-8-5-2/h14-15,29H,4-13,16-28H2,1-3H3/b15-14-
InChIKeyPECIZVZMWBESKB-PFONDFGASA-N
MW450.79 g/mol
LogP10.34
Rot. Bonds25

About 2-ethylhexyl (Z)-docos-13-enoate

2-ethylhexyl (Z)-docos-13-enoate (PubChem CID 20833813) has the molecular formula C30H58O2 and a molecular weight of 450.79 g/mol. Its IUPAC name is 2-ethylhexyl (Z)-docos-13-enoate.

Molecular Properties

Compound Name2-ethylhexyl (Z)-docos-13-enoate
PubChem CID20833813
Molecular FormulaC30H58O2
Molecular Weight450.79 g/mol
Exact Mass450.44
IUPAC Name2-ethylhexyl (Z)-docos-13-enoate
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OCC(CC)CCCC
InChIInChI=1S/C30H58O2/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-30(31)32-28-29(6-3)26-8-5-2/h14-15,29H,4-13,16-28H2,1-3H3/b15-14-
InChIKeyPECIZVZMWBESKB-PFONDFGASA-N
XLogP10.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.79
LogP ≤ 510.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl (Z)-docos-13-enoate?
The IUPAC name of 2-ethylhexyl (Z)-docos-13-enoate (CID 20833813) is 2-ethylhexyl (Z)-docos-13-enoate.
What is the SMILES notation for 2-ethylhexyl (Z)-docos-13-enoate?
The canonical SMILES for 2-ethylhexyl (Z)-docos-13-enoate is CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OCC(CC)CCCC.
What is the InChIKey of 2-ethylhexyl (Z)-docos-13-enoate?
The InChIKey is PECIZVZMWBESKB-PFONDFGASA-N. The full InChI is InChI=1S/C30H58O2/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-30(31)32-28-29(6-3)26-8-5-2/h14-15,29H,4-13,16-28H2,1-3H3/b15-14-.
What are the key properties of 2-ethylhexyl (Z)-docos-13-enoate?
2-ethylhexyl (Z)-docos-13-enoate has a molecular weight of 450.79 g/mol, XLogP of 10.34, 25 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl (Z)-docos-13-enoate is sourced from PubChem (CID 20833813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).