hexa-1,4-diyn-3-yl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate

C16H20O2 — CID 12911439

IUPAChexa-1,4-diyn-3-yl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
SMILESC#CC(C#CC)OC(=O)C1C(C=C(C)C)C1(C)C
InChIInChI=1S/C16H20O2/c1-7-9-12(8-2)18-15(17)14-13(10-11(3)4)16(14,5)6/h2,10,12-14H,1,3-6H3
InChIKeyHWKDCPYSFVGRGQ-UHFFFAOYSA-N
MW244.33 g/mol
LogP2.79
Rot. Bonds3

About hexa-1,4-diyn-3-yl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate

hexa-1,4-diyn-3-yl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate (PubChem CID 12911439) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is hexa-1,4-diyn-3-yl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namehexa-1,4-diyn-3-yl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
PubChem CID12911439
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Namehexa-1,4-diyn-3-yl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
SMILESC#CC(C#CC)OC(=O)C1C(C=C(C)C)C1(C)C
InChIInChI=1S/C16H20O2/c1-7-9-12(8-2)18-15(17)14-13(10-11(3)4)16(14,5)6/h2,10,12-14H,1,3-6H3
InChIKeyHWKDCPYSFVGRGQ-UHFFFAOYSA-N
XLogP2.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 hexa-1,4-diyn-3-yl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The IUPAC name of hexa-1,4-diyn-3-yl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate (CID 12911439) is hexa-1,4-diyn-3-yl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate.
What is the SMILES notation for hexa-1,4-diyn-3-yl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The canonical SMILES for hexa-1,4-diyn-3-yl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate is C#CC(C#CC)OC(=O)C1C(C=C(C)C)C1(C)C.
What is the InChIKey of hexa-1,4-diyn-3-yl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The InChIKey is HWKDCPYSFVGRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O2/c1-7-9-12(8-2)18-15(17)14-13(10-11(3)4)16(14,5)6/h2,10,12-14H,1,3-6H3.
What are the key properties of hexa-1,4-diyn-3-yl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
hexa-1,4-diyn-3-yl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate has a molecular weight of 244.33 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexa-1,4-diyn-3-yl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 12911439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).