undecyl dec-2-enoate

C21H40O2 — CID 123615219

IUPACundecyl dec-2-enoate
SMILESCCCCCCCC=CC(=O)OCCCCCCCCCCC
InChIInChI=1S/C21H40O2/c1-3-5-7-9-11-12-14-16-18-20-23-21(22)19-17-15-13-10-8-6-4-2/h17,19H,3-16,18,20H2,1-2H3
InChIKeyDXGCOOQSFVTTLY-UHFFFAOYSA-N
MW324.55 g/mol
LogP6.98
Rot. Bonds17

About undecyl dec-2-enoate

undecyl dec-2-enoate (PubChem CID 123615219) has the molecular formula C21H40O2 and a molecular weight of 324.55 g/mol. Its IUPAC name is undecyl dec-2-enoate.

Molecular Properties

Compound Nameundecyl dec-2-enoate
PubChem CID123615219
Molecular FormulaC21H40O2
Molecular Weight324.55 g/mol
Exact Mass324.30
IUPAC Nameundecyl dec-2-enoate
SMILESCCCCCCCC=CC(=O)OCCCCCCCCCCC
InChIInChI=1S/C21H40O2/c1-3-5-7-9-11-12-14-16-18-20-23-21(22)19-17-15-13-10-8-6-4-2/h17,19H,3-16,18,20H2,1-2H3
InChIKeyDXGCOOQSFVTTLY-UHFFFAOYSA-N
XLogP6.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.55
LogP ≤ 56.98
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 dec-2-enoate?
The IUPAC name of undecyl dec-2-enoate (CID 123615219) is undecyl dec-2-enoate.
What is the SMILES notation for undecyl dec-2-enoate?
The canonical SMILES for undecyl dec-2-enoate is CCCCCCCC=CC(=O)OCCCCCCCCCCC.
What is the InChIKey of undecyl dec-2-enoate?
The InChIKey is DXGCOOQSFVTTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O2/c1-3-5-7-9-11-12-14-16-18-20-23-21(22)19-17-15-13-10-8-6-4-2/h17,19H,3-16,18,20H2,1-2H3.
What are the key properties of undecyl dec-2-enoate?
undecyl dec-2-enoate has a molecular weight of 324.55 g/mol, XLogP of 6.98, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for undecyl dec-2-enoate is sourced from PubChem (CID 123615219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).