1-O-[(Z)-pent-2-enyl] 4-O-tridec-2-ynyl butanedioate

C22H36O4 — CID 91694907

IUPAC1-O-[(Z)-pent-2-enyl] 4-O-tridec-2-ynyl butanedioate
SMILESCC/C=C\COC(=O)CCC(=O)OCC#CCCCCCCCCCC
InChIInChI=1S/C22H36O4/c1-3-5-7-8-9-10-11-12-13-14-16-20-26-22(24)18-17-21(23)25-19-15-6-4-2/h6,15H,3-5,7-13,17-20H2,1-2H3/b15-6-
InChIKeyCRPRDQVMZUPBGV-UUASQNMZSA-N
MW364.53 g/mol
LogP5.35
Rot. Bonds15

About 1-O-[(Z)-pent-2-enyl] 4-O-tridec-2-ynyl butanedioate

1-O-[(Z)-pent-2-enyl] 4-O-tridec-2-ynyl butanedioate (PubChem CID 91694907) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is 1-O-[(Z)-pent-2-enyl] 4-O-tridec-2-ynyl butanedioate.

Molecular Properties

Compound Name1-O-[(Z)-pent-2-enyl] 4-O-tridec-2-ynyl butanedioate
PubChem CID91694907
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Name1-O-[(Z)-pent-2-enyl] 4-O-tridec-2-ynyl butanedioate
SMILESCC/C=C\COC(=O)CCC(=O)OCC#CCCCCCCCCCC
InChIInChI=1S/C22H36O4/c1-3-5-7-8-9-10-11-12-13-14-16-20-26-22(24)18-17-21(23)25-19-15-6-4-2/h6,15H,3-5,7-13,17-20H2,1-2H3/b15-6-
InChIKeyCRPRDQVMZUPBGV-UUASQNMZSA-N
XLogP5.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.53
LogP ≤ 55.35
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-[(Z)-pent-2-enyl] 4-O-tridec-2-ynyl butanedioate?
The IUPAC name of 1-O-[(Z)-pent-2-enyl] 4-O-tridec-2-ynyl butanedioate (CID 91694907) is 1-O-[(Z)-pent-2-enyl] 4-O-tridec-2-ynyl butanedioate.
What is the SMILES notation for 1-O-[(Z)-pent-2-enyl] 4-O-tridec-2-ynyl butanedioate?
The canonical SMILES for 1-O-[(Z)-pent-2-enyl] 4-O-tridec-2-ynyl butanedioate is CC/C=C\COC(=O)CCC(=O)OCC#CCCCCCCCCCC.
What is the InChIKey of 1-O-[(Z)-pent-2-enyl] 4-O-tridec-2-ynyl butanedioate?
The InChIKey is CRPRDQVMZUPBGV-UUASQNMZSA-N. The full InChI is InChI=1S/C22H36O4/c1-3-5-7-8-9-10-11-12-13-14-16-20-26-22(24)18-17-21(23)25-19-15-6-4-2/h6,15H,3-5,7-13,17-20H2,1-2H3/b15-6-.
What are the key properties of 1-O-[(Z)-pent-2-enyl] 4-O-tridec-2-ynyl butanedioate?
1-O-[(Z)-pent-2-enyl] 4-O-tridec-2-ynyl butanedioate has a molecular weight of 364.53 g/mol, XLogP of 5.35, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(Z)-pent-2-enyl] 4-O-tridec-2-ynyl butanedioate is sourced from PubChem (CID 91694907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).