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

C42H82O2 — CID 57478457

IUPAC2-octyldodecyl (Z)-docos-13-enoate
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OCC(CCCCCCCC)CCCCCCCCCC
InChIInChI=1S/C42H82O2/c1-4-7-10-13-16-18-19-20-21-22-23-24-25-26-27-28-30-33-36-39-42(43)44-40-41(37-34-31-15-12-9-6-3)38-35-32-29-17-14-11-8-5-2/h20-21,41H,4-19,22-40H2,1-3H3/b21-20-
InChIKeyWRUPARRPRIVURX-MRCUWXFGSA-N
MW619.12 g/mol
LogP15.03
Rot. Bonds37

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

2-octyldodecyl (Z)-docos-13-enoate (PubChem CID 57478457) has the molecular formula C42H82O2 and a molecular weight of 619.12 g/mol. Its IUPAC name is 2-octyldodecyl (Z)-docos-13-enoate.

Molecular Properties

Compound Name2-octyldodecyl (Z)-docos-13-enoate
PubChem CID57478457
Molecular FormulaC42H82O2
Molecular Weight619.12 g/mol
Exact Mass618.63
IUPAC Name2-octyldodecyl (Z)-docos-13-enoate
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OCC(CCCCCCCC)CCCCCCCCCC
InChIInChI=1S/C42H82O2/c1-4-7-10-13-16-18-19-20-21-22-23-24-25-26-27-28-30-33-36-39-42(43)44-40-41(37-34-31-15-12-9-6-3)38-35-32-29-17-14-11-8-5-2/h20-21,41H,4-19,22-40H2,1-3H3/b21-20-
InChIKeyWRUPARRPRIVURX-MRCUWXFGSA-N
XLogP15.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds37
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.12
LogP ≤ 515.03
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-octyldodecyl (Z)-docos-13-enoate?
The IUPAC name of 2-octyldodecyl (Z)-docos-13-enoate (CID 57478457) is 2-octyldodecyl (Z)-docos-13-enoate.
What is the SMILES notation for 2-octyldodecyl (Z)-docos-13-enoate?
The canonical SMILES for 2-octyldodecyl (Z)-docos-13-enoate is CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OCC(CCCCCCCC)CCCCCCCCCC.
What is the InChIKey of 2-octyldodecyl (Z)-docos-13-enoate?
The InChIKey is WRUPARRPRIVURX-MRCUWXFGSA-N. The full InChI is InChI=1S/C42H82O2/c1-4-7-10-13-16-18-19-20-21-22-23-24-25-26-27-28-30-33-36-39-42(43)44-40-41(37-34-31-15-12-9-6-3)38-35-32-29-17-14-11-8-5-2/h20-21,41H,4-19,22-40H2,1-3H3/b21-20-.
What are the key properties of 2-octyldodecyl (Z)-docos-13-enoate?
2-octyldodecyl (Z)-docos-13-enoate has a molecular weight of 619.12 g/mol, XLogP of 15.03, 37 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octyldodecyl (Z)-docos-13-enoate is sourced from PubChem (CID 57478457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).