1-[2-(2-methylprop-2-enoxy)propan-2-yl]adamantane

C17H28O — CID 66895559

IUPAC1-[2-(2-methylprop-2-enoxy)propan-2-yl]adamantane
SMILESC=C(C)COC(C)(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H28O/c1-12(2)11-18-16(3,4)17-8-13-5-14(9-17)7-15(6-13)10-17/h13-15H,1,5-11H2,2-4H3
InChIKeyINJHBYWPRXUREZ-UHFFFAOYSA-N
MW248.41 g/mol
LogP4.57
Rot. Bonds4

About 1-[2-(2-methylprop-2-enoxy)propan-2-yl]adamantane

1-[2-(2-methylprop-2-enoxy)propan-2-yl]adamantane (PubChem CID 66895559) has the molecular formula C17H28O and a molecular weight of 248.41 g/mol. Its IUPAC name is 1-[2-(2-methylprop-2-enoxy)propan-2-yl]adamantane.

Molecular Properties

Compound Name1-[2-(2-methylprop-2-enoxy)propan-2-yl]adamantane
PubChem CID66895559
Molecular FormulaC17H28O
Molecular Weight248.41 g/mol
Exact Mass248.21
IUPAC Name1-[2-(2-methylprop-2-enoxy)propan-2-yl]adamantane
SMILESC=C(C)COC(C)(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H28O/c1-12(2)11-18-16(3,4)17-8-13-5-14(9-17)7-15(6-13)10-17/h13-15H,1,5-11H2,2-4H3
InChIKeyINJHBYWPRXUREZ-UHFFFAOYSA-N
XLogP4.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methylprop-2-enoxy)propan-2-yl]adamantane?
The IUPAC name of 1-[2-(2-methylprop-2-enoxy)propan-2-yl]adamantane (CID 66895559) is 1-[2-(2-methylprop-2-enoxy)propan-2-yl]adamantane.
What is the SMILES notation for 1-[2-(2-methylprop-2-enoxy)propan-2-yl]adamantane?
The canonical SMILES for 1-[2-(2-methylprop-2-enoxy)propan-2-yl]adamantane is C=C(C)COC(C)(C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[2-(2-methylprop-2-enoxy)propan-2-yl]adamantane?
The InChIKey is INJHBYWPRXUREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O/c1-12(2)11-18-16(3,4)17-8-13-5-14(9-17)7-15(6-13)10-17/h13-15H,1,5-11H2,2-4H3.
What are the key properties of 1-[2-(2-methylprop-2-enoxy)propan-2-yl]adamantane?
1-[2-(2-methylprop-2-enoxy)propan-2-yl]adamantane has a molecular weight of 248.41 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylprop-2-enoxy)propan-2-yl]adamantane is sourced from PubChem (CID 66895559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).