1-(2-methylbutan-2-yl)-3-prop-2-ynoxybenzene

C14H18O — CID 89102636

IUPAC1-(2-methylbutan-2-yl)-3-prop-2-ynoxybenzene
SMILESC#CCOc1cccc(C(C)(C)CC)c1
InChIInChI=1S/C14H18O/c1-5-10-15-13-9-7-8-12(11-13)14(3,4)6-2/h1,7-9,11H,6,10H2,2-4H3
InChIKeyFGMIUJREEKIYPG-UHFFFAOYSA-N
MW202.30 g/mol
LogP3.39
Rot. Bonds4

About 1-(2-methylbutan-2-yl)-3-prop-2-ynoxybenzene

1-(2-methylbutan-2-yl)-3-prop-2-ynoxybenzene (PubChem CID 89102636) has the molecular formula C14H18O and a molecular weight of 202.30 g/mol. Its IUPAC name is 1-(2-methylbutan-2-yl)-3-prop-2-ynoxybenzene.

Molecular Properties

Compound Name1-(2-methylbutan-2-yl)-3-prop-2-ynoxybenzene
PubChem CID89102636
Molecular FormulaC14H18O
Molecular Weight202.30 g/mol
Exact Mass202.14
IUPAC Name1-(2-methylbutan-2-yl)-3-prop-2-ynoxybenzene
SMILESC#CCOc1cccc(C(C)(C)CC)c1
InChIInChI=1S/C14H18O/c1-5-10-15-13-9-7-8-12(11-13)14(3,4)6-2/h1,7-9,11H,6,10H2,2-4H3
InChIKeyFGMIUJREEKIYPG-UHFFFAOYSA-N
XLogP3.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 53.39
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 1-(2-methylbutan-2-yl)-3-prop-2-ynoxybenzene?
The IUPAC name of 1-(2-methylbutan-2-yl)-3-prop-2-ynoxybenzene (CID 89102636) is 1-(2-methylbutan-2-yl)-3-prop-2-ynoxybenzene.
What is the SMILES notation for 1-(2-methylbutan-2-yl)-3-prop-2-ynoxybenzene?
The canonical SMILES for 1-(2-methylbutan-2-yl)-3-prop-2-ynoxybenzene is C#CCOc1cccc(C(C)(C)CC)c1.
What is the InChIKey of 1-(2-methylbutan-2-yl)-3-prop-2-ynoxybenzene?
The InChIKey is FGMIUJREEKIYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O/c1-5-10-15-13-9-7-8-12(11-13)14(3,4)6-2/h1,7-9,11H,6,10H2,2-4H3.
What are the key properties of 1-(2-methylbutan-2-yl)-3-prop-2-ynoxybenzene?
1-(2-methylbutan-2-yl)-3-prop-2-ynoxybenzene has a molecular weight of 202.30 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylbutan-2-yl)-3-prop-2-ynoxybenzene is sourced from PubChem (CID 89102636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).