1,2-dimethyl-4-(2-methylhexa-3,5-dienylidene)bicyclo[1.1.0]butane

C13H18 — CID 123205512

IUPAC1,2-dimethyl-4-(2-methylhexa-3,5-dienylidene)bicyclo[1.1.0]butane
SMILESC=CC=CC(C)C=C1C2C(C)C12C
InChIInChI=1S/C13H18/c1-5-6-7-9(2)8-11-12-10(3)13(11,12)4/h5-10,12H,1H2,2-4H3
InChIKeyWXQCOIGESYXMQQ-UHFFFAOYSA-N
MW174.29 g/mol
LogP3.58
Rot. Bonds3

About 1,2-dimethyl-4-(2-methylhexa-3,5-dienylidene)bicyclo[1.1.0]butane

1,2-dimethyl-4-(2-methylhexa-3,5-dienylidene)bicyclo[1.1.0]butane (PubChem CID 123205512) has the molecular formula C13H18 and a molecular weight of 174.29 g/mol. Its IUPAC name is 1,2-dimethyl-4-(2-methylhexa-3,5-dienylidene)bicyclo[1.1.0]butane.

Molecular Properties

Compound Name1,2-dimethyl-4-(2-methylhexa-3,5-dienylidene)bicyclo[1.1.0]butane
PubChem CID123205512
Molecular FormulaC13H18
Molecular Weight174.29 g/mol
Exact Mass174.14
IUPAC Name1,2-dimethyl-4-(2-methylhexa-3,5-dienylidene)bicyclo[1.1.0]butane
SMILESC=CC=CC(C)C=C1C2C(C)C12C
InChIInChI=1S/C13H18/c1-5-6-7-9(2)8-11-12-10(3)13(11,12)4/h5-10,12H,1H2,2-4H3
InChIKeyWXQCOIGESYXMQQ-UHFFFAOYSA-N
XLogP3.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.29
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-4-(2-methylhexa-3,5-dienylidene)bicyclo[1.1.0]butane?
The IUPAC name of 1,2-dimethyl-4-(2-methylhexa-3,5-dienylidene)bicyclo[1.1.0]butane (CID 123205512) is 1,2-dimethyl-4-(2-methylhexa-3,5-dienylidene)bicyclo[1.1.0]butane.
What is the SMILES notation for 1,2-dimethyl-4-(2-methylhexa-3,5-dienylidene)bicyclo[1.1.0]butane?
The canonical SMILES for 1,2-dimethyl-4-(2-methylhexa-3,5-dienylidene)bicyclo[1.1.0]butane is C=CC=CC(C)C=C1C2C(C)C12C.
What is the InChIKey of 1,2-dimethyl-4-(2-methylhexa-3,5-dienylidene)bicyclo[1.1.0]butane?
The InChIKey is WXQCOIGESYXMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18/c1-5-6-7-9(2)8-11-12-10(3)13(11,12)4/h5-10,12H,1H2,2-4H3.
What are the key properties of 1,2-dimethyl-4-(2-methylhexa-3,5-dienylidene)bicyclo[1.1.0]butane?
1,2-dimethyl-4-(2-methylhexa-3,5-dienylidene)bicyclo[1.1.0]butane has a molecular weight of 174.29 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-4-(2-methylhexa-3,5-dienylidene)bicyclo[1.1.0]butane is sourced from PubChem (CID 123205512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).