1-adamantyl 4-methylbenzoate

C18H22O2 — CID 59630373

IUPAC1-adamantyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C18H22O2/c1-12-2-4-16(5-3-12)17(19)20-18-9-13-6-14(10-18)8-15(7-13)11-18/h2-5,13-15H,6-11H2,1H3
InChIKeyNBSSEPSGDTZMGW-UHFFFAOYSA-N
MW270.37 g/mol
LogP4.12
Rot. Bonds2

About 1-adamantyl 4-methylbenzoate

1-adamantyl 4-methylbenzoate (PubChem CID 59630373) has the molecular formula C18H22O2 and a molecular weight of 270.37 g/mol. Its IUPAC name is 1-adamantyl 4-methylbenzoate.

Molecular Properties

Compound Name1-adamantyl 4-methylbenzoate
PubChem CID59630373
Molecular FormulaC18H22O2
Molecular Weight270.37 g/mol
Exact Mass270.16
IUPAC Name1-adamantyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C18H22O2/c1-12-2-4-16(5-3-12)17(19)20-18-9-13-6-14(10-18)8-15(7-13)11-18/h2-5,13-15H,6-11H2,1H3
InChIKeyNBSSEPSGDTZMGW-UHFFFAOYSA-N
XLogP4.12
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 ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-adamantyl 4-methylbenzoate?
The IUPAC name of 1-adamantyl 4-methylbenzoate (CID 59630373) is 1-adamantyl 4-methylbenzoate.
What is the SMILES notation for 1-adamantyl 4-methylbenzoate?
The canonical SMILES for 1-adamantyl 4-methylbenzoate is Cc1ccc(C(=O)OC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 1-adamantyl 4-methylbenzoate?
The InChIKey is NBSSEPSGDTZMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O2/c1-12-2-4-16(5-3-12)17(19)20-18-9-13-6-14(10-18)8-15(7-13)11-18/h2-5,13-15H,6-11H2,1H3.
What are the key properties of 1-adamantyl 4-methylbenzoate?
1-adamantyl 4-methylbenzoate has a molecular weight of 270.37 g/mol, XLogP of 4.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl 4-methylbenzoate is sourced from PubChem (CID 59630373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).