1-O-[(E)-non-3-enyl] 4-O-tridec-2-ynyl butanedioate

C26H44O4 — CID 91695146

IUPAC1-O-[(E)-non-3-enyl] 4-O-tridec-2-ynyl butanedioate
SMILESCCCCC/C=C/CCOC(=O)CCC(=O)OCC#CCCCCCCCCCC
InChIInChI=1S/C26H44O4/c1-3-5-7-9-11-12-13-14-16-18-20-24-30-26(28)22-21-25(27)29-23-19-17-15-10-8-6-4-2/h15,17H,3-14,16,19,21-24H2,1-2H3/b17-15+
InChIKeyCSRYTSWYKJKQNC-BMRADRMJSA-N
MW420.63 g/mol
LogP6.91
Rot. Bonds19

About 1-O-[(E)-non-3-enyl] 4-O-tridec-2-ynyl butanedioate

1-O-[(E)-non-3-enyl] 4-O-tridec-2-ynyl butanedioate (PubChem CID 91695146) has the molecular formula C26H44O4 and a molecular weight of 420.63 g/mol. Its IUPAC name is 1-O-[(E)-non-3-enyl] 4-O-tridec-2-ynyl butanedioate.

Molecular Properties

Compound Name1-O-[(E)-non-3-enyl] 4-O-tridec-2-ynyl butanedioate
PubChem CID91695146
Molecular FormulaC26H44O4
Molecular Weight420.63 g/mol
Exact Mass420.32
IUPAC Name1-O-[(E)-non-3-enyl] 4-O-tridec-2-ynyl butanedioate
SMILESCCCCC/C=C/CCOC(=O)CCC(=O)OCC#CCCCCCCCCCC
InChIInChI=1S/C26H44O4/c1-3-5-7-9-11-12-13-14-16-18-20-24-30-26(28)22-21-25(27)29-23-19-17-15-10-8-6-4-2/h15,17H,3-14,16,19,21-24H2,1-2H3/b17-15+
InChIKeyCSRYTSWYKJKQNC-BMRADRMJSA-N
XLogP6.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.63
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-[(E)-non-3-enyl] 4-O-tridec-2-ynyl butanedioate?
The IUPAC name of 1-O-[(E)-non-3-enyl] 4-O-tridec-2-ynyl butanedioate (CID 91695146) is 1-O-[(E)-non-3-enyl] 4-O-tridec-2-ynyl butanedioate.
What is the SMILES notation for 1-O-[(E)-non-3-enyl] 4-O-tridec-2-ynyl butanedioate?
The canonical SMILES for 1-O-[(E)-non-3-enyl] 4-O-tridec-2-ynyl butanedioate is CCCCC/C=C/CCOC(=O)CCC(=O)OCC#CCCCCCCCCCC.
What is the InChIKey of 1-O-[(E)-non-3-enyl] 4-O-tridec-2-ynyl butanedioate?
The InChIKey is CSRYTSWYKJKQNC-BMRADRMJSA-N. The full InChI is InChI=1S/C26H44O4/c1-3-5-7-9-11-12-13-14-16-18-20-24-30-26(28)22-21-25(27)29-23-19-17-15-10-8-6-4-2/h15,17H,3-14,16,19,21-24H2,1-2H3/b17-15+.
What are the key properties of 1-O-[(E)-non-3-enyl] 4-O-tridec-2-ynyl butanedioate?
1-O-[(E)-non-3-enyl] 4-O-tridec-2-ynyl butanedioate has a molecular weight of 420.63 g/mol, XLogP of 6.91, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(E)-non-3-enyl] 4-O-tridec-2-ynyl butanedioate is sourced from PubChem (CID 91695146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).