methyl 4-(1-adamantyl)benzoate

C18H22O2 — CID 14171293

IUPACmethyl 4-(1-adamantyl)benzoate
SMILESCOC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C18H22O2/c1-20-17(19)15-2-4-16(5-3-15)18-9-12-6-13(10-18)8-14(7-12)11-18/h2-5,12-14H,6-11H2,1H3
InChIKeyVSXPBFCNNZFALV-UHFFFAOYSA-N
MW270.37 g/mol
LogP3.94
Rot. Bonds2

About methyl 4-(1-adamantyl)benzoate

methyl 4-(1-adamantyl)benzoate (PubChem CID 14171293) has the molecular formula C18H22O2 and a molecular weight of 270.37 g/mol. Its IUPAC name is methyl 4-(1-adamantyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(1-adamantyl)benzoate
PubChem CID14171293
Molecular FormulaC18H22O2
Molecular Weight270.37 g/mol
Exact Mass270.16
IUPAC Namemethyl 4-(1-adamantyl)benzoate
SMILESCOC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C18H22O2/c1-20-17(19)15-2-4-16(5-3-15)18-9-12-6-13(10-18)8-14(7-12)11-18/h2-5,12-14H,6-11H2,1H3
InChIKeyVSXPBFCNNZFALV-UHFFFAOYSA-N
XLogP3.94
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 ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-adamantyl)benzoate?
The IUPAC name of methyl 4-(1-adamantyl)benzoate (CID 14171293) is methyl 4-(1-adamantyl)benzoate.
What is the SMILES notation for methyl 4-(1-adamantyl)benzoate?
The canonical SMILES for methyl 4-(1-adamantyl)benzoate is COC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of methyl 4-(1-adamantyl)benzoate?
The InChIKey is VSXPBFCNNZFALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O2/c1-20-17(19)15-2-4-16(5-3-15)18-9-12-6-13(10-18)8-14(7-12)11-18/h2-5,12-14H,6-11H2,1H3.
What are the key properties of methyl 4-(1-adamantyl)benzoate?
methyl 4-(1-adamantyl)benzoate has a molecular weight of 270.37 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-adamantyl)benzoate is sourced from PubChem (CID 14171293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).