4-hepta-1,5-diynyl-3,4-dimethoxy-2-methylcyclobut-2-en-1-one

C14H16O3 — CID 134893096

IUPAC4-hepta-1,5-diynyl-3,4-dimethoxy-2-methylcyclobut-2-en-1-one
SMILESCC#CCCC#CC1(OC)C(=O)C(C)=C1OC
InChIInChI=1S/C14H16O3/c1-5-6-7-8-9-10-14(17-4)12(15)11(2)13(14)16-3/h7-8H2,1-4H3
InChIKeyTWUMDLIUFKJDFZ-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.68
Rot. Bonds3

About 4-hepta-1,5-diynyl-3,4-dimethoxy-2-methylcyclobut-2-en-1-one

4-hepta-1,5-diynyl-3,4-dimethoxy-2-methylcyclobut-2-en-1-one (PubChem CID 134893096) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is 4-hepta-1,5-diynyl-3,4-dimethoxy-2-methylcyclobut-2-en-1-one.

Molecular Properties

Compound Name4-hepta-1,5-diynyl-3,4-dimethoxy-2-methylcyclobut-2-en-1-one
PubChem CID134893096
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name4-hepta-1,5-diynyl-3,4-dimethoxy-2-methylcyclobut-2-en-1-one
SMILESCC#CCCC#CC1(OC)C(=O)C(C)=C1OC
InChIInChI=1S/C14H16O3/c1-5-6-7-8-9-10-14(17-4)12(15)11(2)13(14)16-3/h7-8H2,1-4H3
InChIKeyTWUMDLIUFKJDFZ-UHFFFAOYSA-N
XLogP1.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hepta-1,5-diynyl-3,4-dimethoxy-2-methylcyclobut-2-en-1-one?
The IUPAC name of 4-hepta-1,5-diynyl-3,4-dimethoxy-2-methylcyclobut-2-en-1-one (CID 134893096) is 4-hepta-1,5-diynyl-3,4-dimethoxy-2-methylcyclobut-2-en-1-one.
What is the SMILES notation for 4-hepta-1,5-diynyl-3,4-dimethoxy-2-methylcyclobut-2-en-1-one?
The canonical SMILES for 4-hepta-1,5-diynyl-3,4-dimethoxy-2-methylcyclobut-2-en-1-one is CC#CCCC#CC1(OC)C(=O)C(C)=C1OC.
What is the InChIKey of 4-hepta-1,5-diynyl-3,4-dimethoxy-2-methylcyclobut-2-en-1-one?
The InChIKey is TWUMDLIUFKJDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-5-6-7-8-9-10-14(17-4)12(15)11(2)13(14)16-3/h7-8H2,1-4H3.
What are the key properties of 4-hepta-1,5-diynyl-3,4-dimethoxy-2-methylcyclobut-2-en-1-one?
4-hepta-1,5-diynyl-3,4-dimethoxy-2-methylcyclobut-2-en-1-one has a molecular weight of 232.28 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hepta-1,5-diynyl-3,4-dimethoxy-2-methylcyclobut-2-en-1-one is sourced from PubChem (CID 134893096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).