bis(but-3-ynyl) 2-propylpropanedioate

C14H18O4 — CID 130209983

IUPACbis(but-3-ynyl) 2-propylpropanedioate
SMILESC#CCCOC(=O)C(CCC)C(=O)OCCC#C
InChIInChI=1S/C14H18O4/c1-4-7-10-17-13(15)12(9-6-3)14(16)18-11-8-5-2/h1-2,12H,6-11H2,3H3
InChIKeyYJNFDUCEWCMEBW-UHFFFAOYSA-N
MW250.29 g/mol
LogP1.54
Rot. Bonds8

About bis(but-3-ynyl) 2-propylpropanedioate

bis(but-3-ynyl) 2-propylpropanedioate (PubChem CID 130209983) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is bis(but-3-ynyl) 2-propylpropanedioate.

Molecular Properties

Compound Namebis(but-3-ynyl) 2-propylpropanedioate
PubChem CID130209983
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Namebis(but-3-ynyl) 2-propylpropanedioate
SMILESC#CCCOC(=O)C(CCC)C(=O)OCCC#C
InChIInChI=1S/C14H18O4/c1-4-7-10-17-13(15)12(9-6-3)14(16)18-11-8-5-2/h1-2,12H,6-11H2,3H3
InChIKeyYJNFDUCEWCMEBW-UHFFFAOYSA-N
XLogP1.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(but-3-ynyl) 2-propylpropanedioate?
The IUPAC name of bis(but-3-ynyl) 2-propylpropanedioate (CID 130209983) is bis(but-3-ynyl) 2-propylpropanedioate.
What is the SMILES notation for bis(but-3-ynyl) 2-propylpropanedioate?
The canonical SMILES for bis(but-3-ynyl) 2-propylpropanedioate is C#CCCOC(=O)C(CCC)C(=O)OCCC#C.
What is the InChIKey of bis(but-3-ynyl) 2-propylpropanedioate?
The InChIKey is YJNFDUCEWCMEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-4-7-10-17-13(15)12(9-6-3)14(16)18-11-8-5-2/h1-2,12H,6-11H2,3H3.
What are the key properties of bis(but-3-ynyl) 2-propylpropanedioate?
bis(but-3-ynyl) 2-propylpropanedioate has a molecular weight of 250.29 g/mol, XLogP of 1.54, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(but-3-ynyl) 2-propylpropanedioate is sourced from PubChem (CID 130209983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).