3-(2-methylpropoxy)prop-1-ynylcyclohexane

C13H22O — CID 130395195

IUPAC3-(2-methylpropoxy)prop-1-ynylcyclohexane
SMILESCC(C)COCC#CC1CCCCC1
InChIInChI=1S/C13H22O/c1-12(2)11-14-10-6-9-13-7-4-3-5-8-13/h12-13H,3-5,7-8,10-11H2,1-2H3
InChIKeyFTEFQWFZAIIZND-UHFFFAOYSA-N
MW194.32 g/mol
LogP3.24
Rot. Bonds3

About 3-(2-methylpropoxy)prop-1-ynylcyclohexane

3-(2-methylpropoxy)prop-1-ynylcyclohexane (PubChem CID 130395195) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is 3-(2-methylpropoxy)prop-1-ynylcyclohexane.

Molecular Properties

Compound Name3-(2-methylpropoxy)prop-1-ynylcyclohexane
PubChem CID130395195
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name3-(2-methylpropoxy)prop-1-ynylcyclohexane
SMILESCC(C)COCC#CC1CCCCC1
InChIInChI=1S/C13H22O/c1-12(2)11-14-10-6-9-13-7-4-3-5-8-13/h12-13H,3-5,7-8,10-11H2,1-2H3
InChIKeyFTEFQWFZAIIZND-UHFFFAOYSA-N
XLogP3.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropoxy)prop-1-ynylcyclohexane?
The IUPAC name of 3-(2-methylpropoxy)prop-1-ynylcyclohexane (CID 130395195) is 3-(2-methylpropoxy)prop-1-ynylcyclohexane.
What is the SMILES notation for 3-(2-methylpropoxy)prop-1-ynylcyclohexane?
The canonical SMILES for 3-(2-methylpropoxy)prop-1-ynylcyclohexane is CC(C)COCC#CC1CCCCC1.
What is the InChIKey of 3-(2-methylpropoxy)prop-1-ynylcyclohexane?
The InChIKey is FTEFQWFZAIIZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O/c1-12(2)11-14-10-6-9-13-7-4-3-5-8-13/h12-13H,3-5,7-8,10-11H2,1-2H3.
What are the key properties of 3-(2-methylpropoxy)prop-1-ynylcyclohexane?
3-(2-methylpropoxy)prop-1-ynylcyclohexane has a molecular weight of 194.32 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropoxy)prop-1-ynylcyclohexane is sourced from PubChem (CID 130395195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).