methyl (Z)-docos-13-enoate

C23H44O2 — CID 5364423

IUPACmethyl (Z)-docos-13-enoate
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC
InChIInChI=1S/C23H44O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-2/h10-11H,3-9,12-22H2,1-2H3/b11-10-
InChIKeyZYNDJIBBPLNPOW-KHPPLWFESA-N
MW352.60 g/mol
LogP7.76
Rot. Bonds19

About methyl (Z)-docos-13-enoate

methyl (Z)-docos-13-enoate (PubChem CID 5364423) has the molecular formula C23H44O2 and a molecular weight of 352.60 g/mol. Its IUPAC name is methyl (Z)-docos-13-enoate.

Molecular Properties

Compound Namemethyl (Z)-docos-13-enoate
PubChem CID5364423
Molecular FormulaC23H44O2
Molecular Weight352.60 g/mol
Exact Mass352.33
IUPAC Namemethyl (Z)-docos-13-enoate
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC
InChIInChI=1S/C23H44O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-2/h10-11H,3-9,12-22H2,1-2H3/b11-10-
InChIKeyZYNDJIBBPLNPOW-KHPPLWFESA-N
XLogP7.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.60
LogP ≤ 57.76
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 methyl (Z)-docos-13-enoate?
The IUPAC name of methyl (Z)-docos-13-enoate (CID 5364423) is methyl (Z)-docos-13-enoate.
What is the SMILES notation for methyl (Z)-docos-13-enoate?
The canonical SMILES for methyl (Z)-docos-13-enoate is CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC.
What is the InChIKey of methyl (Z)-docos-13-enoate?
The InChIKey is ZYNDJIBBPLNPOW-KHPPLWFESA-N. The full InChI is InChI=1S/C23H44O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-2/h10-11H,3-9,12-22H2,1-2H3/b11-10-.
What are the key properties of methyl (Z)-docos-13-enoate?
methyl (Z)-docos-13-enoate has a molecular weight of 352.60 g/mol, XLogP of 7.76, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-docos-13-enoate is sourced from PubChem (CID 5364423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).