1-adamantyl benzoate

C17H20O2 — CID 2753105

IUPAC1-adamantyl benzoate
SMILESO=C(OC12CC3CC(CC(C3)C1)C2)c1ccccc1
InChIInChI=1S/C17H20O2/c18-16(15-4-2-1-3-5-15)19-17-9-12-6-13(10-17)8-14(7-12)11-17/h1-5,12-14H,6-11H2
InChIKeyAXXPCBBSENYSJY-UHFFFAOYSA-N
MW256.34 g/mol
LogP3.81
Rot. Bonds2

About 1-adamantyl benzoate

1-adamantyl benzoate (PubChem CID 2753105) has the molecular formula C17H20O2 and a molecular weight of 256.34 g/mol. Its IUPAC name is 1-adamantyl benzoate.

Molecular Properties

Compound Name1-adamantyl benzoate
PubChem CID2753105
Molecular FormulaC17H20O2
Molecular Weight256.34 g/mol
Exact Mass256.15
IUPAC Name1-adamantyl benzoate
SMILESO=C(OC12CC3CC(CC(C3)C1)C2)c1ccccc1
InChIInChI=1S/C17H20O2/c18-16(15-4-2-1-3-5-15)19-17-9-12-6-13(10-17)8-14(7-12)11-17/h1-5,12-14H,6-11H2
InChIKeyAXXPCBBSENYSJY-UHFFFAOYSA-N
XLogP3.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

trans-1-adamantyl (1S,2S)-2-benzoylcyclopropane-1-carboxylate
CID 101048747
[4-[(4-oxo-1-adamantyl)oxycarbonyl]phenyl]-diphenylsulfanium
CID 171721614
1-adamantyl quinoline-6-carboxylate
CID 22136372
(4-benzoyloxydithiolan-4-yl) benzoate
CID 10291296
2-[4-(1-adamantyloxycarbonyl)phenoxy]-2,2-difluoroacetate
CID 162451074
(3-methyl-1-adamantyl) 4-methylbenzoate
CID 59440669
(4-oxo-1-adamantyl) pyridine-3-carboxylate
CID 14494833
[(5S,7R)-1-fluoro-2-adamantyl] benzoate
CID 10333555
1-adamantyl 2-phenylbutanoate
CID 101257147
(3-formyl-1-bicyclo[1.1.1]pentanyl) benzoate
CID 131801179
[5-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-2-adamantyl] benzoate
CID 12067628
3-[(4-oxo-1-adamantyl)oxycarbonyl]benzenesulfonic acid
CID 90246339

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl benzoate?
The IUPAC name of 1-adamantyl benzoate (CID 2753105) is 1-adamantyl benzoate.
What is the SMILES notation for 1-adamantyl benzoate?
The canonical SMILES for 1-adamantyl benzoate is O=C(OC12CC3CC(CC(C3)C1)C2)c1ccccc1.
What is the InChIKey of 1-adamantyl benzoate?
The InChIKey is AXXPCBBSENYSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O2/c18-16(15-4-2-1-3-5-15)19-17-9-12-6-13(10-17)8-14(7-12)11-17/h1-5,12-14H,6-11H2.
What are the key properties of 1-adamantyl benzoate?
1-adamantyl benzoate has a molecular weight of 256.34 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl benzoate is sourced from PubChem (CID 2753105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).