4-methylpent-2-ynylcyclohexane

C12H20 — CID 20823880

IUPAC4-methylpent-2-ynylcyclohexane
SMILESCC(C)C#CCC1CCCCC1
InChIInChI=1S/C12H20/c1-11(2)7-6-10-12-8-4-3-5-9-12/h11-12H,3-5,8-10H2,1-2H3
InChIKeyKPNDKJRDSMGPND-UHFFFAOYSA-N
MW164.29 g/mol
LogP3.62
Rot. Bonds1

About 4-methylpent-2-ynylcyclohexane

4-methylpent-2-ynylcyclohexane (PubChem CID 20823880) has the molecular formula C12H20 and a molecular weight of 164.29 g/mol. Its IUPAC name is 4-methylpent-2-ynylcyclohexane.

Molecular Properties

Compound Name4-methylpent-2-ynylcyclohexane
PubChem CID20823880
Molecular FormulaC12H20
Molecular Weight164.29 g/mol
Exact Mass164.16
IUPAC Name4-methylpent-2-ynylcyclohexane
SMILESCC(C)C#CCC1CCCCC1
InChIInChI=1S/C12H20/c1-11(2)7-6-10-12-8-4-3-5-9-12/h11-12H,3-5,8-10H2,1-2H3
InChIKeyKPNDKJRDSMGPND-UHFFFAOYSA-N
XLogP3.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.29
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

Butylcyclohexane
CID 15506
Ethylcyclohexane
CID 15504
Propylcyclohexane
CID 15505
(Prop-2-yn-1-yl)cyclohexane
CID 87265
(But-3-yn-1-yl)cyclohexane
CID 15172911
1-Cyclohexyl-1-propyne
CID 140417
1-Nonyne, 7-methyl-
CID 522420
(But-3-yn-2-yl)cyclohexane
CID 54488815
1-Ethynyl-4-methylcyclohexane
CID 5254866
1-Ethynyl-4-(propan-2-yl)cyclohexane
CID 121207030
1-Cyclohexyl-1-pentyne
CID 548956
1-Cyclohexyl-1-butyne
CID 11320961

Frequently Asked Questions

What is the IUPAC name of 4-methylpent-2-ynylcyclohexane?
The IUPAC name of 4-methylpent-2-ynylcyclohexane (CID 20823880) is 4-methylpent-2-ynylcyclohexane.
What is the SMILES notation for 4-methylpent-2-ynylcyclohexane?
The canonical SMILES for 4-methylpent-2-ynylcyclohexane is CC(C)C#CCC1CCCCC1.
What is the InChIKey of 4-methylpent-2-ynylcyclohexane?
The InChIKey is KPNDKJRDSMGPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20/c1-11(2)7-6-10-12-8-4-3-5-9-12/h11-12H,3-5,8-10H2,1-2H3.
What are the key properties of 4-methylpent-2-ynylcyclohexane?
4-methylpent-2-ynylcyclohexane has a molecular weight of 164.29 g/mol, XLogP of 3.62, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpent-2-ynylcyclohexane is sourced from PubChem (CID 20823880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).