5-O-but-3-yn-2-yl 1-O-(3,5-dichlorophenyl) pentanedioate

C15H14Cl2O4 — CID 91706944

IUPAC5-O-but-3-yn-2-yl 1-O-(3,5-dichlorophenyl) pentanedioate
SMILESC#CC(C)OC(=O)CCCC(=O)Oc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C15H14Cl2O4/c1-3-10(2)20-14(18)5-4-6-15(19)21-13-8-11(16)7-12(17)9-13/h1,7-10H,4-6H2,2H3
InChIKeyXHMAVNPXWBYOMP-UHFFFAOYSA-N
MW329.18 g/mol
LogP3.63
Rot. Bonds6

About 5-O-but-3-yn-2-yl 1-O-(3,5-dichlorophenyl) pentanedioate

5-O-but-3-yn-2-yl 1-O-(3,5-dichlorophenyl) pentanedioate (PubChem CID 91706944) has the molecular formula C15H14Cl2O4 and a molecular weight of 329.18 g/mol. Its IUPAC name is 5-O-but-3-yn-2-yl 1-O-(3,5-dichlorophenyl) pentanedioate.

Molecular Properties

Compound Name5-O-but-3-yn-2-yl 1-O-(3,5-dichlorophenyl) pentanedioate
PubChem CID91706944
Molecular FormulaC15H14Cl2O4
Molecular Weight329.18 g/mol
Exact Mass328.03
IUPAC Name5-O-but-3-yn-2-yl 1-O-(3,5-dichlorophenyl) pentanedioate
SMILESC#CC(C)OC(=O)CCCC(=O)Oc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C15H14Cl2O4/c1-3-10(2)20-14(18)5-4-6-15(19)21-13-8-11(16)7-12(17)9-13/h1,7-10H,4-6H2,2H3
InChIKeyXHMAVNPXWBYOMP-UHFFFAOYSA-N
XLogP3.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.18
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-O-but-3-yn-2-yl 1-O-(3,5-dichlorophenyl) pentanedioate?
The IUPAC name of 5-O-but-3-yn-2-yl 1-O-(3,5-dichlorophenyl) pentanedioate (CID 91706944) is 5-O-but-3-yn-2-yl 1-O-(3,5-dichlorophenyl) pentanedioate.
What is the SMILES notation for 5-O-but-3-yn-2-yl 1-O-(3,5-dichlorophenyl) pentanedioate?
The canonical SMILES for 5-O-but-3-yn-2-yl 1-O-(3,5-dichlorophenyl) pentanedioate is C#CC(C)OC(=O)CCCC(=O)Oc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 5-O-but-3-yn-2-yl 1-O-(3,5-dichlorophenyl) pentanedioate?
The InChIKey is XHMAVNPXWBYOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2O4/c1-3-10(2)20-14(18)5-4-6-15(19)21-13-8-11(16)7-12(17)9-13/h1,7-10H,4-6H2,2H3.
What are the key properties of 5-O-but-3-yn-2-yl 1-O-(3,5-dichlorophenyl) pentanedioate?
5-O-but-3-yn-2-yl 1-O-(3,5-dichlorophenyl) pentanedioate has a molecular weight of 329.18 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-but-3-yn-2-yl 1-O-(3,5-dichlorophenyl) pentanedioate is sourced from PubChem (CID 91706944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).