1-adamantylmethyl benzoate

C18H22O2 — CID 3090072

IUPAC1-adamantylmethyl benzoate
SMILESO=C(OCC12CC3CC(CC(C3)C1)C2)c1ccccc1
InChIInChI=1S/C18H22O2/c19-17(16-4-2-1-3-5-16)20-12-18-9-13-6-14(10-18)8-15(7-13)11-18/h1-5,13-15H,6-12H2
InChIKeyNBYUHRBKFIGMSD-UHFFFAOYSA-N
MW270.37 g/mol
LogP4.06
Rot. Bonds3

About 1-adamantylmethyl benzoate

1-adamantylmethyl benzoate (PubChem CID 3090072) has the molecular formula C18H22O2 and a molecular weight of 270.37 g/mol. Its IUPAC name is 1-adamantylmethyl benzoate.

Molecular Properties

Compound Name1-adamantylmethyl benzoate
PubChem CID3090072
Molecular FormulaC18H22O2
Molecular Weight270.37 g/mol
Exact Mass270.16
IUPAC Name1-adamantylmethyl benzoate
SMILESO=C(OCC12CC3CC(CC(C3)C1)C2)c1ccccc1
InChIInChI=1S/C18H22O2/c19-17(16-4-2-1-3-5-16)20-12-18-9-13-6-14(10-18)8-15(7-13)11-18/h1-5,13-15H,6-12H2
InChIKeyNBYUHRBKFIGMSD-UHFFFAOYSA-N
XLogP4.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-adamantylmethyl benzoate?
The IUPAC name of 1-adamantylmethyl benzoate (CID 3090072) is 1-adamantylmethyl benzoate.
What is the SMILES notation for 1-adamantylmethyl benzoate?
The canonical SMILES for 1-adamantylmethyl benzoate is O=C(OCC12CC3CC(CC(C3)C1)C2)c1ccccc1.
What is the InChIKey of 1-adamantylmethyl benzoate?
The InChIKey is NBYUHRBKFIGMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O2/c19-17(16-4-2-1-3-5-16)20-12-18-9-13-6-14(10-18)8-15(7-13)11-18/h1-5,13-15H,6-12H2.
What are the key properties of 1-adamantylmethyl benzoate?
1-adamantylmethyl benzoate has a molecular weight of 270.37 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantylmethyl benzoate is sourced from PubChem (CID 3090072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).