1,1-dimethyl-4-penta-1,4-diyn-3-ylidenecyclohexane

C13H16 — CID 11805223

IUPAC1,1-dimethyl-4-penta-1,4-diyn-3-ylidenecyclohexane
SMILESC#CC(C#C)=C1CCC(C)(C)CC1
InChIInChI=1S/C13H16/c1-5-11(6-2)12-7-9-13(3,4)10-8-12/h1-2H,7-10H2,3-4H3
InChIKeyUQVQMGVLSACEFF-UHFFFAOYSA-N
MW172.27 g/mol
LogP3.15
Rot. Bonds

About 1,1-dimethyl-4-penta-1,4-diyn-3-ylidenecyclohexane

1,1-dimethyl-4-penta-1,4-diyn-3-ylidenecyclohexane (PubChem CID 11805223) has the molecular formula C13H16 and a molecular weight of 172.27 g/mol. Its IUPAC name is 1,1-dimethyl-4-penta-1,4-diyn-3-ylidenecyclohexane.

Molecular Properties

Compound Name1,1-dimethyl-4-penta-1,4-diyn-3-ylidenecyclohexane
PubChem CID11805223
Molecular FormulaC13H16
Molecular Weight172.27 g/mol
Exact Mass172.13
IUPAC Name1,1-dimethyl-4-penta-1,4-diyn-3-ylidenecyclohexane
SMILESC#CC(C#C)=C1CCC(C)(C)CC1
InChIInChI=1S/C13H16/c1-5-11(6-2)12-7-9-13(3,4)10-8-12/h1-2H,7-10H2,3-4H3
InChIKeyUQVQMGVLSACEFF-UHFFFAOYSA-N
XLogP3.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-4-penta-1,4-diyn-3-ylidenecyclohexane?
The IUPAC name of 1,1-dimethyl-4-penta-1,4-diyn-3-ylidenecyclohexane (CID 11805223) is 1,1-dimethyl-4-penta-1,4-diyn-3-ylidenecyclohexane.
What is the SMILES notation for 1,1-dimethyl-4-penta-1,4-diyn-3-ylidenecyclohexane?
The canonical SMILES for 1,1-dimethyl-4-penta-1,4-diyn-3-ylidenecyclohexane is C#CC(C#C)=C1CCC(C)(C)CC1.
What is the InChIKey of 1,1-dimethyl-4-penta-1,4-diyn-3-ylidenecyclohexane?
The InChIKey is UQVQMGVLSACEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16/c1-5-11(6-2)12-7-9-13(3,4)10-8-12/h1-2H,7-10H2,3-4H3.
What are the key properties of 1,1-dimethyl-4-penta-1,4-diyn-3-ylidenecyclohexane?
1,1-dimethyl-4-penta-1,4-diyn-3-ylidenecyclohexane has a molecular weight of 172.27 g/mol, XLogP of 3.15, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-4-penta-1,4-diyn-3-ylidenecyclohexane is sourced from PubChem (CID 11805223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).