ethane;bis(hexa-2,4-diyne);methane;1-methyl-2-(2-methyl-1-tricyclo[1.1.0.02,4]butanyl)tricyclo[1.1.0.02,4]butane;1-methyl-2-prop-1-ynyltricyclo[1.1.0.02,4]butane

C35H48 — CID 159299777

IUPACethane;bis(hexa-2,4-diyne);methane;1-methyl-2-(2-methyl-1-tricyclo[1.1.0.02,4]butanyl)tricyclo[1.1.0.02,4]butane;1-methyl-2-prop-1-ynyltricyclo[1.1.0.02,4]butane
SMILESC.C.C.CC.CC#CC#CC.CC#CC#CC.CC#CC12C3C1C32C.CC12C3C1C32C12C3C1C32C
InChIInChI=1S/C10H10.C8H8.2C6H6.C2H6.3CH4/c1-7-3-4(7)9(3,7)10-5-6(10)8(5,10)2;1-3-4-8-5-6(8)7(5,8)2;2*1-3-5-6-4-2;1-2;;;/h3-6H,1-2H3;5-6H,1-2H3;2*1-2H3;1-2H3;3*1H4
InChIKeyLBEKNPOEGAWHNK-UHFFFAOYSA-N
MW468.77 g/mol
LogP7.79
Rot. Bonds1

About ethane;bis(hexa-2,4-diyne);methane;1-methyl-2-(2-methyl-1-tricyclo[1.1.0.02,4]butanyl)tricyclo[1.1.0.02,4]butane;1-methyl-2-prop-1-ynyltricyclo[1.1.0.02,4]butane

ethane;bis(hexa-2,4-diyne);methane;1-methyl-2-(2-methyl-1-tricyclo[1.1.0.02,4]butanyl)tricyclo[1.1.0.02,4]butane;1-methyl-2-prop-1-ynyltricyclo[1.1.0.02,4]butane (PubChem CID 159299777) has the molecular formula C35H48 and a molecular weight of 468.77 g/mol. Its IUPAC name is ethane;bis(hexa-2,4-diyne);methane;1-methyl-2-(2-methyl-1-tricyclo[1.1.0.02,4]butanyl)tricyclo[1.1.0.02,4]butane;1-methyl-2-prop-1-ynyltricyclo[1.1.0.02,4]butane.

Molecular Properties

Compound Nameethane;bis(hexa-2,4-diyne);methane;1-methyl-2-(2-methyl-1-tricyclo[1.1.0.02,4]butanyl)tricyclo[1.1.0.02,4]butane;1-methyl-2-prop-1-ynyltricyclo[1.1.0.02,4]butane
PubChem CID159299777
Molecular FormulaC35H48
Molecular Weight468.77 g/mol
Exact Mass468.38
IUPAC Nameethane;bis(hexa-2,4-diyne);methane;1-methyl-2-(2-methyl-1-tricyclo[1.1.0.02,4]butanyl)tricyclo[1.1.0.02,4]butane;1-methyl-2-prop-1-ynyltricyclo[1.1.0.02,4]butane
SMILESC.C.C.CC.CC#CC#CC.CC#CC#CC.CC#CC12C3C1C32C.CC12C3C1C32C12C3C1C32C
InChIInChI=1S/C10H10.C8H8.2C6H6.C2H6.3CH4/c1-7-3-4(7)9(3,7)10-5-6(10)8(5,10)2;1-3-4-8-5-6(8)7(5,8)2;2*1-3-5-6-4-2;1-2;;;/h3-6H,1-2H3;5-6H,1-2H3;2*1-2H3;1-2H3;3*1H4
InChIKeyLBEKNPOEGAWHNK-UHFFFAOYSA-N
XLogP7.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.77
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze ethane;bis(hexa-2,4-diyne);methane;1-methyl-2-(2-methyl-1-tricyclo[1.1.0.02,4]butanyl)tricyclo[1.1.0.02,4]butane;1-methyl-2-prop-1-ynyltricyclo[1.1.0.02,4]butane with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;bis(hexa-2,4-diyne);methane;1-methyl-2-(2-methyl-1-tricyclo[1.1.0.02,4]butanyl)tricyclo[1.1.0.02,4]butane;1-methyl-2-prop-1-ynyltricyclo[1.1.0.02,4]butane?
The IUPAC name of ethane;bis(hexa-2,4-diyne);methane;1-methyl-2-(2-methyl-1-tricyclo[1.1.0.02,4]butanyl)tricyclo[1.1.0.02,4]butane;1-methyl-2-prop-1-ynyltricyclo[1.1.0.02,4]butane (CID 159299777) is ethane;bis(hexa-2,4-diyne);methane;1-methyl-2-(2-methyl-1-tricyclo[1.1.0.02,4]butanyl)tricyclo[1.1.0.02,4]butane;1-methyl-2-prop-1-ynyltricyclo[1.1.0.02,4]butane.
What is the SMILES notation for ethane;bis(hexa-2,4-diyne);methane;1-methyl-2-(2-methyl-1-tricyclo[1.1.0.02,4]butanyl)tricyclo[1.1.0.02,4]butane;1-methyl-2-prop-1-ynyltricyclo[1.1.0.02,4]butane?
The canonical SMILES for ethane;bis(hexa-2,4-diyne);methane;1-methyl-2-(2-methyl-1-tricyclo[1.1.0.02,4]butanyl)tricyclo[1.1.0.02,4]butane;1-methyl-2-prop-1-ynyltricyclo[1.1.0.02,4]butane is C.C.C.CC.CC#CC#CC.CC#CC#CC.CC#CC12C3C1C32C.CC12C3C1C32C12C3C1C32C.
What is the InChIKey of ethane;bis(hexa-2,4-diyne);methane;1-methyl-2-(2-methyl-1-tricyclo[1.1.0.02,4]butanyl)tricyclo[1.1.0.02,4]butane;1-methyl-2-prop-1-ynyltricyclo[1.1.0.02,4]butane?
The InChIKey is LBEKNPOEGAWHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10.C8H8.2C6H6.C2H6.3CH4/c1-7-3-4(7)9(3,7)10-5-6(10)8(5,10)2;1-3-4-8-5-6(8)7(5,8)2;2*1-3-5-6-4-2;1-2;;;/h3-6H,1-2H3;5-6H,1-2H3;2*1-2H3;1-2H3;3*1H4.
What are the key properties of ethane;bis(hexa-2,4-diyne);methane;1-methyl-2-(2-methyl-1-tricyclo[1.1.0.02,4]butanyl)tricyclo[1.1.0.02,4]butane;1-methyl-2-prop-1-ynyltricyclo[1.1.0.02,4]butane?
ethane;bis(hexa-2,4-diyne);methane;1-methyl-2-(2-methyl-1-tricyclo[1.1.0.02,4]butanyl)tricyclo[1.1.0.02,4]butane;1-methyl-2-prop-1-ynyltricyclo[1.1.0.02,4]butane has a molecular weight of 468.77 g/mol, XLogP of 7.79, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;bis(hexa-2,4-diyne);methane;1-methyl-2-(2-methyl-1-tricyclo[1.1.0.02,4]butanyl)tricyclo[1.1.0.02,4]butane;1-methyl-2-prop-1-ynyltricyclo[1.1.0.02,4]butane is sourced from PubChem (CID 159299777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).