dimethyl 2-but-2-ynyl-2-[(2E)-penta-2,4-dienyl]propanedioate

C14H18O4 — CID 11288150

IUPACdimethyl 2-but-2-ynyl-2-[(2E)-penta-2,4-dienyl]propanedioate
SMILESC=C/C=C/CC(CC#CC)(C(=O)OC)C(=O)OC
InChIInChI=1S/C14H18O4/c1-5-7-9-11-14(10-8-6-2,12(15)17-3)13(16)18-4/h5,7,9H,1,10-11H2,2-4H3/b9-7+
InChIKeyVNNVNDNKKCKVLK-VQHVLOKHSA-N
MW250.29 g/mol
LogP1.86
Rot. Bonds6

About dimethyl 2-but-2-ynyl-2-[(2E)-penta-2,4-dienyl]propanedioate

dimethyl 2-but-2-ynyl-2-[(2E)-penta-2,4-dienyl]propanedioate (PubChem CID 11288150) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is dimethyl 2-but-2-ynyl-2-[(2E)-penta-2,4-dienyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-but-2-ynyl-2-[(2E)-penta-2,4-dienyl]propanedioate
PubChem CID11288150
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Namedimethyl 2-but-2-ynyl-2-[(2E)-penta-2,4-dienyl]propanedioate
SMILESC=C/C=C/CC(CC#CC)(C(=O)OC)C(=O)OC
InChIInChI=1S/C14H18O4/c1-5-7-9-11-14(10-8-6-2,12(15)17-3)13(16)18-4/h5,7,9H,1,10-11H2,2-4H3/b9-7+
InChIKeyVNNVNDNKKCKVLK-VQHVLOKHSA-N
XLogP1.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-but-2-ynyl-2-[(2E)-penta-2,4-dienyl]propanedioate?
The IUPAC name of dimethyl 2-but-2-ynyl-2-[(2E)-penta-2,4-dienyl]propanedioate (CID 11288150) is dimethyl 2-but-2-ynyl-2-[(2E)-penta-2,4-dienyl]propanedioate.
What is the SMILES notation for dimethyl 2-but-2-ynyl-2-[(2E)-penta-2,4-dienyl]propanedioate?
The canonical SMILES for dimethyl 2-but-2-ynyl-2-[(2E)-penta-2,4-dienyl]propanedioate is C=C/C=C/CC(CC#CC)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-but-2-ynyl-2-[(2E)-penta-2,4-dienyl]propanedioate?
The InChIKey is VNNVNDNKKCKVLK-VQHVLOKHSA-N. The full InChI is InChI=1S/C14H18O4/c1-5-7-9-11-14(10-8-6-2,12(15)17-3)13(16)18-4/h5,7,9H,1,10-11H2,2-4H3/b9-7+.
What are the key properties of dimethyl 2-but-2-ynyl-2-[(2E)-penta-2,4-dienyl]propanedioate?
dimethyl 2-but-2-ynyl-2-[(2E)-penta-2,4-dienyl]propanedioate has a molecular weight of 250.29 g/mol, XLogP of 1.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-but-2-ynyl-2-[(2E)-penta-2,4-dienyl]propanedioate is sourced from PubChem (CID 11288150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).