undecyl undec-2-enoate

C22H42O2 — CID 87302706

IUPACundecyl undec-2-enoate
SMILESCCCCCCCCC=CC(=O)OCCCCCCCCCCC
InChIInChI=1S/C22H42O2/c1-3-5-7-9-11-13-15-17-19-21-24-22(23)20-18-16-14-12-10-8-6-4-2/h18,20H,3-17,19,21H2,1-2H3
InChIKeyGFHZVWBXOIVWQC-UHFFFAOYSA-N
MW338.58 g/mol
LogP7.37
Rot. Bonds18

About undecyl undec-2-enoate

undecyl undec-2-enoate (PubChem CID 87302706) has the molecular formula C22H42O2 and a molecular weight of 338.58 g/mol. Its IUPAC name is undecyl undec-2-enoate.

Molecular Properties

Compound Nameundecyl undec-2-enoate
PubChem CID87302706
Molecular FormulaC22H42O2
Molecular Weight338.58 g/mol
Exact Mass338.32
IUPAC Nameundecyl undec-2-enoate
SMILESCCCCCCCCC=CC(=O)OCCCCCCCCCCC
InChIInChI=1S/C22H42O2/c1-3-5-7-9-11-13-15-17-19-21-24-22(23)20-18-16-14-12-10-8-6-4-2/h18,20H,3-17,19,21H2,1-2H3
InChIKeyGFHZVWBXOIVWQC-UHFFFAOYSA-N
XLogP7.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.58
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of undecyl undec-2-enoate?
The IUPAC name of undecyl undec-2-enoate (CID 87302706) is undecyl undec-2-enoate.
What is the SMILES notation for undecyl undec-2-enoate?
The canonical SMILES for undecyl undec-2-enoate is CCCCCCCCC=CC(=O)OCCCCCCCCCCC.
What is the InChIKey of undecyl undec-2-enoate?
The InChIKey is GFHZVWBXOIVWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O2/c1-3-5-7-9-11-13-15-17-19-21-24-22(23)20-18-16-14-12-10-8-6-4-2/h18,20H,3-17,19,21H2,1-2H3.
What are the key properties of undecyl undec-2-enoate?
undecyl undec-2-enoate has a molecular weight of 338.58 g/mol, XLogP of 7.37, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for undecyl undec-2-enoate is sourced from PubChem (CID 87302706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).