1-[(Z)-4-phenylbut-1-enoxy]adamantane

C20H26O — CID 134879400

IUPAC1-[(Z)-4-phenylbut-1-enoxy]adamantane
SMILESC(=C\OC12CC3CC(CC(C3)C1)C2)\CCc1ccccc1
InChIInChI=1S/C20H26O/c1-2-6-16(7-3-1)8-4-5-9-21-20-13-17-10-18(14-20)12-19(11-17)15-20/h1-3,5-7,9,17-19H,4,8,10-15H2/b9-5-
InChIKeyGXTJYZIWVLKJEB-UITAMQMPSA-N
MW282.43 g/mol
LogP5.12
Rot. Bonds5

About 1-[(Z)-4-phenylbut-1-enoxy]adamantane

1-[(Z)-4-phenylbut-1-enoxy]adamantane (PubChem CID 134879400) has the molecular formula C20H26O and a molecular weight of 282.43 g/mol. Its IUPAC name is 1-[(Z)-4-phenylbut-1-enoxy]adamantane.

Molecular Properties

Compound Name1-[(Z)-4-phenylbut-1-enoxy]adamantane
PubChem CID134879400
Molecular FormulaC20H26O
Molecular Weight282.43 g/mol
Exact Mass282.20
IUPAC Name1-[(Z)-4-phenylbut-1-enoxy]adamantane
SMILESC(=C\OC12CC3CC(CC(C3)C1)C2)\CCc1ccccc1
InChIInChI=1S/C20H26O/c1-2-6-16(7-3-1)8-4-5-9-21-20-13-17-10-18(14-20)12-19(11-17)15-20/h1-3,5-7,9,17-19H,4,8,10-15H2/b9-5-
InChIKeyGXTJYZIWVLKJEB-UITAMQMPSA-N
XLogP5.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.43
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-4-phenylbut-1-enoxy]adamantane?
The IUPAC name of 1-[(Z)-4-phenylbut-1-enoxy]adamantane (CID 134879400) is 1-[(Z)-4-phenylbut-1-enoxy]adamantane.
What is the SMILES notation for 1-[(Z)-4-phenylbut-1-enoxy]adamantane?
The canonical SMILES for 1-[(Z)-4-phenylbut-1-enoxy]adamantane is C(=C\OC12CC3CC(CC(C3)C1)C2)\CCc1ccccc1.
What is the InChIKey of 1-[(Z)-4-phenylbut-1-enoxy]adamantane?
The InChIKey is GXTJYZIWVLKJEB-UITAMQMPSA-N. The full InChI is InChI=1S/C20H26O/c1-2-6-16(7-3-1)8-4-5-9-21-20-13-17-10-18(14-20)12-19(11-17)15-20/h1-3,5-7,9,17-19H,4,8,10-15H2/b9-5-.
What are the key properties of 1-[(Z)-4-phenylbut-1-enoxy]adamantane?
1-[(Z)-4-phenylbut-1-enoxy]adamantane has a molecular weight of 282.43 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-4-phenylbut-1-enoxy]adamantane is sourced from PubChem (CID 134879400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).