1-O-but-3-enyl 4-O-tridec-2-ynyl butanedioate

C21H34O4 — CID 91692648

IUPAC1-O-but-3-enyl 4-O-tridec-2-ynyl butanedioate
SMILESC=CCCOC(=O)CCC(=O)OCC#CCCCCCCCCCC
InChIInChI=1S/C21H34O4/c1-3-5-7-8-9-10-11-12-13-14-15-19-25-21(23)17-16-20(22)24-18-6-4-2/h4H,2-3,5-13,16-19H2,1H3
InChIKeyUSUISHYOGIAJQX-UHFFFAOYSA-N
MW350.50 g/mol
LogP4.96
Rot. Bonds15

About 1-O-but-3-enyl 4-O-tridec-2-ynyl butanedioate

1-O-but-3-enyl 4-O-tridec-2-ynyl butanedioate (PubChem CID 91692648) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is 1-O-but-3-enyl 4-O-tridec-2-ynyl butanedioate.

Molecular Properties

Compound Name1-O-but-3-enyl 4-O-tridec-2-ynyl butanedioate
PubChem CID91692648
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Name1-O-but-3-enyl 4-O-tridec-2-ynyl butanedioate
SMILESC=CCCOC(=O)CCC(=O)OCC#CCCCCCCCCCC
InChIInChI=1S/C21H34O4/c1-3-5-7-8-9-10-11-12-13-14-15-19-25-21(23)17-16-20(22)24-18-6-4-2/h4H,2-3,5-13,16-19H2,1H3
InChIKeyUSUISHYOGIAJQX-UHFFFAOYSA-N
XLogP4.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 54.96
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-but-3-enyl 4-O-tridec-2-ynyl butanedioate?
The IUPAC name of 1-O-but-3-enyl 4-O-tridec-2-ynyl butanedioate (CID 91692648) is 1-O-but-3-enyl 4-O-tridec-2-ynyl butanedioate.
What is the SMILES notation for 1-O-but-3-enyl 4-O-tridec-2-ynyl butanedioate?
The canonical SMILES for 1-O-but-3-enyl 4-O-tridec-2-ynyl butanedioate is C=CCCOC(=O)CCC(=O)OCC#CCCCCCCCCCC.
What is the InChIKey of 1-O-but-3-enyl 4-O-tridec-2-ynyl butanedioate?
The InChIKey is USUISHYOGIAJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O4/c1-3-5-7-8-9-10-11-12-13-14-15-19-25-21(23)17-16-20(22)24-18-6-4-2/h4H,2-3,5-13,16-19H2,1H3.
What are the key properties of 1-O-but-3-enyl 4-O-tridec-2-ynyl butanedioate?
1-O-but-3-enyl 4-O-tridec-2-ynyl butanedioate has a molecular weight of 350.50 g/mol, XLogP of 4.96, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-but-3-enyl 4-O-tridec-2-ynyl butanedioate is sourced from PubChem (CID 91692648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).