2-octyldodecyl (Z)-octadec-9-enoate

C38H74O2 — CID 6436561

IUPAC2-octyldodecyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(CCCCCCCC)CCCCCCCCCC
InChIInChI=1S/C38H74O2/c1-4-7-10-13-16-18-19-20-21-22-23-24-26-29-32-35-38(39)40-36-37(33-30-27-15-12-9-6-3)34-31-28-25-17-14-11-8-5-2/h20-21,37H,4-19,22-36H2,1-3H3/b21-20-
InChIKeyGECRRQVLQHRVNH-MRCUWXFGSA-N
MW563.01 g/mol
LogP13.46
Rot. Bonds33

About 2-octyldodecyl (Z)-octadec-9-enoate

2-octyldodecyl (Z)-octadec-9-enoate (PubChem CID 6436561) has the molecular formula C38H74O2 and a molecular weight of 563.01 g/mol. Its IUPAC name is 2-octyldodecyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Name2-octyldodecyl (Z)-octadec-9-enoate
PubChem CID6436561
Molecular FormulaC38H74O2
Molecular Weight563.01 g/mol
Exact Mass562.57
IUPAC Name2-octyldodecyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(CCCCCCCC)CCCCCCCCCC
InChIInChI=1S/C38H74O2/c1-4-7-10-13-16-18-19-20-21-22-23-24-26-29-32-35-38(39)40-36-37(33-30-27-15-12-9-6-3)34-31-28-25-17-14-11-8-5-2/h20-21,37H,4-19,22-36H2,1-3H3/b21-20-
InChIKeyGECRRQVLQHRVNH-MRCUWXFGSA-N
XLogP13.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds33
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.01
LogP ≤ 513.46
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)-octadec-9-enoate?
The IUPAC name of 2-octyldodecyl (Z)-octadec-9-enoate (CID 6436561) is 2-octyldodecyl (Z)-octadec-9-enoate.
What is the SMILES notation for 2-octyldodecyl (Z)-octadec-9-enoate?
The canonical SMILES for 2-octyldodecyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCC(CCCCCCCC)CCCCCCCCCC.
What is the InChIKey of 2-octyldodecyl (Z)-octadec-9-enoate?
The InChIKey is GECRRQVLQHRVNH-MRCUWXFGSA-N. The full InChI is InChI=1S/C38H74O2/c1-4-7-10-13-16-18-19-20-21-22-23-24-26-29-32-35-38(39)40-36-37(33-30-27-15-12-9-6-3)34-31-28-25-17-14-11-8-5-2/h20-21,37H,4-19,22-36H2,1-3H3/b21-20-.
What are the key properties of 2-octyldodecyl (Z)-octadec-9-enoate?
2-octyldodecyl (Z)-octadec-9-enoate has a molecular weight of 563.01 g/mol, XLogP of 13.46, 33 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octyldodecyl (Z)-octadec-9-enoate is sourced from PubChem (CID 6436561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).