naphthalen-1-yl adamantane-1-carboxylate

C21H22O2 — CID 59616166

IUPACnaphthalen-1-yl adamantane-1-carboxylate
SMILESO=C(Oc1cccc2ccccc12)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H22O2/c22-20(21-11-14-8-15(12-21)10-16(9-14)13-21)23-19-7-3-5-17-4-1-2-6-18(17)19/h1-7,14-16H,8-13H2
InChIKeyAONQTOJLGVPKEJ-UHFFFAOYSA-N
MW306.40 g/mol
LogP4.96
Rot. Bonds2

About naphthalen-1-yl adamantane-1-carboxylate

naphthalen-1-yl adamantane-1-carboxylate (PubChem CID 59616166) has the molecular formula C21H22O2 and a molecular weight of 306.40 g/mol. Its IUPAC name is naphthalen-1-yl adamantane-1-carboxylate.

Molecular Properties

Compound Namenaphthalen-1-yl adamantane-1-carboxylate
PubChem CID59616166
Molecular FormulaC21H22O2
Molecular Weight306.40 g/mol
Exact Mass306.16
IUPAC Namenaphthalen-1-yl adamantane-1-carboxylate
SMILESO=C(Oc1cccc2ccccc12)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H22O2/c22-20(21-11-14-8-15(12-21)10-16(9-14)13-21)23-19-7-3-5-17-4-1-2-6-18(17)19/h1-7,14-16H,8-13H2
InChIKeyAONQTOJLGVPKEJ-UHFFFAOYSA-N
XLogP4.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of naphthalen-1-yl adamantane-1-carboxylate?
The IUPAC name of naphthalen-1-yl adamantane-1-carboxylate (CID 59616166) is naphthalen-1-yl adamantane-1-carboxylate.
What is the SMILES notation for naphthalen-1-yl adamantane-1-carboxylate?
The canonical SMILES for naphthalen-1-yl adamantane-1-carboxylate is O=C(Oc1cccc2ccccc12)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of naphthalen-1-yl adamantane-1-carboxylate?
The InChIKey is AONQTOJLGVPKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O2/c22-20(21-11-14-8-15(12-21)10-16(9-14)13-21)23-19-7-3-5-17-4-1-2-6-18(17)19/h1-7,14-16H,8-13H2.
What are the key properties of naphthalen-1-yl adamantane-1-carboxylate?
naphthalen-1-yl adamantane-1-carboxylate has a molecular weight of 306.40 g/mol, XLogP of 4.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-yl adamantane-1-carboxylate is sourced from PubChem (CID 59616166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).