trans-(1R,3R)-1,3-diethynylcyclohexane

C10H12 — CID 45079190

IUPACtrans-(1R,3R)-1,3-diethynylcyclohexane
SMILESC#C[C@@H]1CCC[C@@H](C#C)C1
InChIInChI=1S/C10H12/c1-3-9-6-5-7-10(4-2)8-9/h1-2,9-10H,5-8H2/t9-,10-/m1/s1
InChIKeyZFNYENHXOKGAOJ-NXEZZACHSA-N
MW132.21 g/mol
LogP2.06
Rot. Bonds

About trans-(1R,3R)-1,3-diethynylcyclohexane

trans-(1R,3R)-1,3-diethynylcyclohexane (PubChem CID 45079190) has the molecular formula C10H12 and a molecular weight of 132.21 g/mol. Its IUPAC name is trans-(1R,3R)-1,3-diethynylcyclohexane.

Molecular Properties

Compound Nametrans-(1R,3R)-1,3-diethynylcyclohexane
PubChem CID45079190
Molecular FormulaC10H12
Molecular Weight132.21 g/mol
Exact Mass132.09
IUPAC Nametrans-(1R,3R)-1,3-diethynylcyclohexane
SMILESC#C[C@@H]1CCC[C@@H](C#C)C1
InChIInChI=1S/C10H12/c1-3-9-6-5-7-10(4-2)8-9/h1-2,9-10H,5-8H2/t9-,10-/m1/s1
InChIKeyZFNYENHXOKGAOJ-NXEZZACHSA-N
XLogP2.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.21
LogP ≤ 52.06
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 trans-(1R,3R)-1,3-diethynylcyclohexane?
The IUPAC name of trans-(1R,3R)-1,3-diethynylcyclohexane (CID 45079190) is trans-(1R,3R)-1,3-diethynylcyclohexane.
What is the SMILES notation for trans-(1R,3R)-1,3-diethynylcyclohexane?
The canonical SMILES for trans-(1R,3R)-1,3-diethynylcyclohexane is C#C[C@@H]1CCC[C@@H](C#C)C1.
What is the InChIKey of trans-(1R,3R)-1,3-diethynylcyclohexane?
The InChIKey is ZFNYENHXOKGAOJ-NXEZZACHSA-N. The full InChI is InChI=1S/C10H12/c1-3-9-6-5-7-10(4-2)8-9/h1-2,9-10H,5-8H2/t9-,10-/m1/s1.
What are the key properties of trans-(1R,3R)-1,3-diethynylcyclohexane?
trans-(1R,3R)-1,3-diethynylcyclohexane has a molecular weight of 132.21 g/mol, XLogP of 2.06, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-1,3-diethynylcyclohexane is sourced from PubChem (CID 45079190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).