(1-ethynylcyclopropyl)methylcyclohexane

C12H18 — CID 145259250

IUPAC(1-ethynylcyclopropyl)methylcyclohexane
SMILESC#CC1(CC2CCCCC2)CC1
InChIInChI=1S/C12H18/c1-2-12(8-9-12)10-11-6-4-3-5-7-11/h1,11H,3-10H2
InChIKeyLLASSOVVCMNDKR-UHFFFAOYSA-N
MW162.28 g/mol
LogP3.37
Rot. Bonds2

About (1-ethynylcyclopropyl)methylcyclohexane

(1-ethynylcyclopropyl)methylcyclohexane (PubChem CID 145259250) has the molecular formula C12H18 and a molecular weight of 162.28 g/mol. Its IUPAC name is (1-ethynylcyclopropyl)methylcyclohexane.

Molecular Properties

Compound Name(1-ethynylcyclopropyl)methylcyclohexane
PubChem CID145259250
Molecular FormulaC12H18
Molecular Weight162.28 g/mol
Exact Mass162.14
IUPAC Name(1-ethynylcyclopropyl)methylcyclohexane
SMILESC#CC1(CC2CCCCC2)CC1
InChIInChI=1S/C12H18/c1-2-12(8-9-12)10-11-6-4-3-5-7-11/h1,11H,3-10H2
InChIKeyLLASSOVVCMNDKR-UHFFFAOYSA-N
XLogP3.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.28
LogP ≤ 53.37
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-ethynylcyclopropyl)methylcyclohexane?
The IUPAC name of (1-ethynylcyclopropyl)methylcyclohexane (CID 145259250) is (1-ethynylcyclopropyl)methylcyclohexane.
What is the SMILES notation for (1-ethynylcyclopropyl)methylcyclohexane?
The canonical SMILES for (1-ethynylcyclopropyl)methylcyclohexane is C#CC1(CC2CCCCC2)CC1.
What is the InChIKey of (1-ethynylcyclopropyl)methylcyclohexane?
The InChIKey is LLASSOVVCMNDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18/c1-2-12(8-9-12)10-11-6-4-3-5-7-11/h1,11H,3-10H2.
What are the key properties of (1-ethynylcyclopropyl)methylcyclohexane?
(1-ethynylcyclopropyl)methylcyclohexane has a molecular weight of 162.28 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethynylcyclopropyl)methylcyclohexane is sourced from PubChem (CID 145259250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).