2-adamantyl 4-methylbenzoate

C18H22O2 — CID 530455

IUPAC2-adamantyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OC2C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C18H22O2/c1-11-2-4-14(5-3-11)18(19)20-17-15-7-12-6-13(9-15)10-16(17)8-12/h2-5,12-13,15-17H,6-10H2,1H3
InChIKeyLIZCHCUUPZQFIY-UHFFFAOYSA-N
MW270.37 g/mol
LogP3.98
Rot. Bonds2

About 2-adamantyl 4-methylbenzoate

2-adamantyl 4-methylbenzoate (PubChem CID 530455) has the molecular formula C18H22O2 and a molecular weight of 270.37 g/mol. Its IUPAC name is 2-adamantyl 4-methylbenzoate.

Molecular Properties

Compound Name2-adamantyl 4-methylbenzoate
PubChem CID530455
Molecular FormulaC18H22O2
Molecular Weight270.37 g/mol
Exact Mass270.16
IUPAC Name2-adamantyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OC2C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C18H22O2/c1-11-2-4-14(5-3-11)18(19)20-17-15-7-12-6-13(9-15)10-16(17)8-12/h2-5,12-13,15-17H,6-10H2,1H3
InChIKeyLIZCHCUUPZQFIY-UHFFFAOYSA-N
XLogP3.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-adamantyl 4-methylbenzoate?
The IUPAC name of 2-adamantyl 4-methylbenzoate (CID 530455) is 2-adamantyl 4-methylbenzoate.
What is the SMILES notation for 2-adamantyl 4-methylbenzoate?
The canonical SMILES for 2-adamantyl 4-methylbenzoate is Cc1ccc(C(=O)OC2C3CC4CC(C3)CC2C4)cc1.
What is the InChIKey of 2-adamantyl 4-methylbenzoate?
The InChIKey is LIZCHCUUPZQFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O2/c1-11-2-4-14(5-3-11)18(19)20-17-15-7-12-6-13(9-15)10-16(17)8-12/h2-5,12-13,15-17H,6-10H2,1H3.
What are the key properties of 2-adamantyl 4-methylbenzoate?
2-adamantyl 4-methylbenzoate has a molecular weight of 270.37 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-adamantyl 4-methylbenzoate is sourced from PubChem (CID 530455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).