2-adamantyl formate

C11H16O2 — CID 11686999

IUPAC2-adamantyl formate
SMILESO=COC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C11H16O2/c12-6-13-11-9-2-7-1-8(4-9)5-10(11)3-7/h6-11H,1-5H2
InChIKeyQSPVQWMKPTVXKW-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.98
Rot. Bonds2

About 2-adamantyl formate

2-adamantyl formate (PubChem CID 11686999) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 2-adamantyl formate.

Molecular Properties

Compound Name2-adamantyl formate
PubChem CID11686999
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name2-adamantyl formate
SMILESO=COC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C11H16O2/c12-6-13-11-9-2-7-1-8(4-9)5-10(11)3-7/h6-11H,1-5H2
InChIKeyQSPVQWMKPTVXKW-UHFFFAOYSA-N
XLogP1.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-adamantyl formate?
The IUPAC name of 2-adamantyl formate (CID 11686999) is 2-adamantyl formate.
What is the SMILES notation for 2-adamantyl formate?
The canonical SMILES for 2-adamantyl formate is O=COC1C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-adamantyl formate?
The InChIKey is QSPVQWMKPTVXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c12-6-13-11-9-2-7-1-8(4-9)5-10(11)3-7/h6-11H,1-5H2.
What are the key properties of 2-adamantyl formate?
2-adamantyl formate has a molecular weight of 180.25 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-adamantyl formate is sourced from PubChem (CID 11686999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).