5-methylhex-4-en-2-ynylcyclohexane

C13H20 — CID 162513481

IUPAC5-methylhex-4-en-2-ynylcyclohexane
SMILESCC(C)=CC#CCC1CCCCC1
InChIInChI=1S/C13H20/c1-12(2)8-6-7-11-13-9-4-3-5-10-13/h8,13H,3-5,9-11H2,1-2H3
InChIKeyZMVRUWQFLCAGTH-UHFFFAOYSA-N
MW176.30 g/mol
LogP3.93
Rot. Bonds1

About 5-methylhex-4-en-2-ynylcyclohexane

5-methylhex-4-en-2-ynylcyclohexane (PubChem CID 162513481) has the molecular formula C13H20 and a molecular weight of 176.30 g/mol. Its IUPAC name is 5-methylhex-4-en-2-ynylcyclohexane.

Molecular Properties

Compound Name5-methylhex-4-en-2-ynylcyclohexane
PubChem CID162513481
Molecular FormulaC13H20
Molecular Weight176.30 g/mol
Exact Mass176.16
IUPAC Name5-methylhex-4-en-2-ynylcyclohexane
SMILESCC(C)=CC#CCC1CCCCC1
InChIInChI=1S/C13H20/c1-12(2)8-6-7-11-13-9-4-3-5-10-13/h8,13H,3-5,9-11H2,1-2H3
InChIKeyZMVRUWQFLCAGTH-UHFFFAOYSA-N
XLogP3.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.30
LogP ≤ 53.93
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 5-methylhex-4-en-2-ynylcyclohexane?
The IUPAC name of 5-methylhex-4-en-2-ynylcyclohexane (CID 162513481) is 5-methylhex-4-en-2-ynylcyclohexane.
What is the SMILES notation for 5-methylhex-4-en-2-ynylcyclohexane?
The canonical SMILES for 5-methylhex-4-en-2-ynylcyclohexane is CC(C)=CC#CCC1CCCCC1.
What is the InChIKey of 5-methylhex-4-en-2-ynylcyclohexane?
The InChIKey is ZMVRUWQFLCAGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20/c1-12(2)8-6-7-11-13-9-4-3-5-10-13/h8,13H,3-5,9-11H2,1-2H3.
What are the key properties of 5-methylhex-4-en-2-ynylcyclohexane?
5-methylhex-4-en-2-ynylcyclohexane has a molecular weight of 176.30 g/mol, XLogP of 3.93, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylhex-4-en-2-ynylcyclohexane is sourced from PubChem (CID 162513481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).