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

C46H90O2 — CID 167438138

IUPAC2-decyltetradecyl (Z)-docos-13-enoate
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OCC(CCCCCCCCCC)CCCCCCCCCCCC
InChIInChI=1S/C46H90O2/c1-4-7-10-13-16-19-21-22-23-24-25-26-27-28-29-31-34-37-40-43-46(47)48-44-45(41-38-35-32-18-15-12-9-6-3)42-39-36-33-30-20-17-14-11-8-5-2/h22-23,45H,4-21,24-44H2,1-3H3/b23-22-
InChIKeyHWEHUBBNKDFFIZ-FCQUAONHSA-N
MW675.22 g/mol
LogP16.59
Rot. Bonds41

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

2-decyltetradecyl (Z)-docos-13-enoate (PubChem CID 167438138) has the molecular formula C46H90O2 and a molecular weight of 675.22 g/mol. Its IUPAC name is 2-decyltetradecyl (Z)-docos-13-enoate.

Molecular Properties

Compound Name2-decyltetradecyl (Z)-docos-13-enoate
PubChem CID167438138
Molecular FormulaC46H90O2
Molecular Weight675.22 g/mol
Exact Mass674.69
IUPAC Name2-decyltetradecyl (Z)-docos-13-enoate
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OCC(CCCCCCCCCC)CCCCCCCCCCCC
InChIInChI=1S/C46H90O2/c1-4-7-10-13-16-19-21-22-23-24-25-26-27-28-29-31-34-37-40-43-46(47)48-44-45(41-38-35-32-18-15-12-9-6-3)42-39-36-33-30-20-17-14-11-8-5-2/h22-23,45H,4-21,24-44H2,1-3H3/b23-22-
InChIKeyHWEHUBBNKDFFIZ-FCQUAONHSA-N
XLogP16.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds41
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.22
LogP ≤ 516.59
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-decyltetradecyl (Z)-docos-13-enoate?
The IUPAC name of 2-decyltetradecyl (Z)-docos-13-enoate (CID 167438138) is 2-decyltetradecyl (Z)-docos-13-enoate.
What is the SMILES notation for 2-decyltetradecyl (Z)-docos-13-enoate?
The canonical SMILES for 2-decyltetradecyl (Z)-docos-13-enoate is CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OCC(CCCCCCCCCC)CCCCCCCCCCCC.
What is the InChIKey of 2-decyltetradecyl (Z)-docos-13-enoate?
The InChIKey is HWEHUBBNKDFFIZ-FCQUAONHSA-N. The full InChI is InChI=1S/C46H90O2/c1-4-7-10-13-16-19-21-22-23-24-25-26-27-28-29-31-34-37-40-43-46(47)48-44-45(41-38-35-32-18-15-12-9-6-3)42-39-36-33-30-20-17-14-11-8-5-2/h22-23,45H,4-21,24-44H2,1-3H3/b23-22-.
What are the key properties of 2-decyltetradecyl (Z)-docos-13-enoate?
2-decyltetradecyl (Z)-docos-13-enoate has a molecular weight of 675.22 g/mol, XLogP of 16.59, 41 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decyltetradecyl (Z)-docos-13-enoate is sourced from PubChem (CID 167438138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).