benzyl adamantane-1-carboxylate

C18H22O2 — CID 584909

IUPACbenzyl adamantane-1-carboxylate
SMILESO=C(OCc1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H22O2/c19-17(20-12-13-4-2-1-3-5-13)18-9-14-6-15(10-18)8-16(7-14)11-18/h1-5,14-16H,6-12H2
InChIKeyVIBYWRCPISSZOY-UHFFFAOYSA-N
MW270.37 g/mol
LogP3.95
Rot. Bonds3

About benzyl adamantane-1-carboxylate

benzyl adamantane-1-carboxylate (PubChem CID 584909) has the molecular formula C18H22O2 and a molecular weight of 270.37 g/mol. Its IUPAC name is benzyl adamantane-1-carboxylate.

Molecular Properties

Compound Namebenzyl adamantane-1-carboxylate
PubChem CID584909
Molecular FormulaC18H22O2
Molecular Weight270.37 g/mol
Exact Mass270.16
IUPAC Namebenzyl adamantane-1-carboxylate
SMILESO=C(OCc1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H22O2/c19-17(20-12-13-4-2-1-3-5-13)18-9-14-6-15(10-18)8-16(7-14)11-18/h1-5,14-16H,6-12H2
InChIKeyVIBYWRCPISSZOY-UHFFFAOYSA-N
XLogP3.95
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 ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of benzyl adamantane-1-carboxylate?
The IUPAC name of benzyl adamantane-1-carboxylate (CID 584909) is benzyl adamantane-1-carboxylate.
What is the SMILES notation for benzyl adamantane-1-carboxylate?
The canonical SMILES for benzyl adamantane-1-carboxylate is O=C(OCc1ccccc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of benzyl adamantane-1-carboxylate?
The InChIKey is VIBYWRCPISSZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O2/c19-17(20-12-13-4-2-1-3-5-13)18-9-14-6-15(10-18)8-16(7-14)11-18/h1-5,14-16H,6-12H2.
What are the key properties of benzyl adamantane-1-carboxylate?
benzyl adamantane-1-carboxylate has a molecular weight of 270.37 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl adamantane-1-carboxylate is sourced from PubChem (CID 584909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).