4-(3-ethynylphenyl)-4-methyloxane

C14H16O — CID 143958292

IUPAC4-(3-ethynylphenyl)-4-methyloxane
SMILESC#Cc1cccc(C2(C)CCOCC2)c1
InChIInChI=1S/C14H16O/c1-3-12-5-4-6-13(11-12)14(2)7-9-15-10-8-14/h1,4-6,11H,7-10H2,2H3
InChIKeyPLZOENJSYIDUTQ-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.74
Rot. Bonds1

About 4-(3-ethynylphenyl)-4-methyloxane

4-(3-ethynylphenyl)-4-methyloxane (PubChem CID 143958292) has the molecular formula C14H16O and a molecular weight of 200.28 g/mol. Its IUPAC name is 4-(3-ethynylphenyl)-4-methyloxane.

Molecular Properties

Compound Name4-(3-ethynylphenyl)-4-methyloxane
PubChem CID143958292
Molecular FormulaC14H16O
Molecular Weight200.28 g/mol
Exact Mass200.12
IUPAC Name4-(3-ethynylphenyl)-4-methyloxane
SMILESC#Cc1cccc(C2(C)CCOCC2)c1
InChIInChI=1S/C14H16O/c1-3-12-5-4-6-13(11-12)14(2)7-9-15-10-8-14/h1,4-6,11H,7-10H2,2H3
InChIKeyPLZOENJSYIDUTQ-UHFFFAOYSA-N
XLogP2.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.74
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 4-(3-ethynylphenyl)-4-methyloxane?
The IUPAC name of 4-(3-ethynylphenyl)-4-methyloxane (CID 143958292) is 4-(3-ethynylphenyl)-4-methyloxane.
What is the SMILES notation for 4-(3-ethynylphenyl)-4-methyloxane?
The canonical SMILES for 4-(3-ethynylphenyl)-4-methyloxane is C#Cc1cccc(C2(C)CCOCC2)c1.
What is the InChIKey of 4-(3-ethynylphenyl)-4-methyloxane?
The InChIKey is PLZOENJSYIDUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O/c1-3-12-5-4-6-13(11-12)14(2)7-9-15-10-8-14/h1,4-6,11H,7-10H2,2H3.
What are the key properties of 4-(3-ethynylphenyl)-4-methyloxane?
4-(3-ethynylphenyl)-4-methyloxane has a molecular weight of 200.28 g/mol, XLogP of 2.74, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethynylphenyl)-4-methyloxane is sourced from PubChem (CID 143958292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).