3,3-dimethylbut-1-ynoxymethylcyclohexane

C13H22O — CID 10943386

IUPAC3,3-dimethylbut-1-ynoxymethylcyclohexane
SMILESCC(C)(C)C#COCC1CCCCC1
InChIInChI=1S/C13H22O/c1-13(2,3)9-10-14-11-12-7-5-4-6-8-12/h12H,4-8,11H2,1-3H3
InChIKeyUZJHJDPLJNPCQZ-UHFFFAOYSA-N
MW194.32 g/mol
LogP3.59
Rot. Bonds2

About 3,3-dimethylbut-1-ynoxymethylcyclohexane

3,3-dimethylbut-1-ynoxymethylcyclohexane (PubChem CID 10943386) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is 3,3-dimethylbut-1-ynoxymethylcyclohexane.

Molecular Properties

Compound Name3,3-dimethylbut-1-ynoxymethylcyclohexane
PubChem CID10943386
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name3,3-dimethylbut-1-ynoxymethylcyclohexane
SMILESCC(C)(C)C#COCC1CCCCC1
InChIInChI=1S/C13H22O/c1-13(2,3)9-10-14-11-12-7-5-4-6-8-12/h12H,4-8,11H2,1-3H3
InChIKeyUZJHJDPLJNPCQZ-UHFFFAOYSA-N
XLogP3.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3,3-dimethylbut-1-ynoxymethylcyclohexane?
The IUPAC name of 3,3-dimethylbut-1-ynoxymethylcyclohexane (CID 10943386) is 3,3-dimethylbut-1-ynoxymethylcyclohexane.
What is the SMILES notation for 3,3-dimethylbut-1-ynoxymethylcyclohexane?
The canonical SMILES for 3,3-dimethylbut-1-ynoxymethylcyclohexane is CC(C)(C)C#COCC1CCCCC1.
What is the InChIKey of 3,3-dimethylbut-1-ynoxymethylcyclohexane?
The InChIKey is UZJHJDPLJNPCQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O/c1-13(2,3)9-10-14-11-12-7-5-4-6-8-12/h12H,4-8,11H2,1-3H3.
What are the key properties of 3,3-dimethylbut-1-ynoxymethylcyclohexane?
3,3-dimethylbut-1-ynoxymethylcyclohexane has a molecular weight of 194.32 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbut-1-ynoxymethylcyclohexane is sourced from PubChem (CID 10943386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).