2-(1-adamantyl)propan-2-yl formate

C14H22O2 — CID 21182559

IUPAC2-(1-adamantyl)propan-2-yl formate
SMILESCC(C)(OC=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H22O2/c1-13(2,16-9-15)14-6-10-3-11(7-14)5-12(4-10)8-14/h9-12H,3-8H2,1-2H3
InChIKeyZZXCIKYXGVTMON-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.15
Rot. Bonds3

About 2-(1-adamantyl)propan-2-yl formate

2-(1-adamantyl)propan-2-yl formate (PubChem CID 21182559) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 2-(1-adamantyl)propan-2-yl formate.

Molecular Properties

Compound Name2-(1-adamantyl)propan-2-yl formate
PubChem CID21182559
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name2-(1-adamantyl)propan-2-yl formate
SMILESCC(C)(OC=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H22O2/c1-13(2,16-9-15)14-6-10-3-11(7-14)5-12(4-10)8-14/h9-12H,3-8H2,1-2H3
InChIKeyZZXCIKYXGVTMON-UHFFFAOYSA-N
XLogP3.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.15
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-(1-adamantyl)propan-2-yl formate?
The IUPAC name of 2-(1-adamantyl)propan-2-yl formate (CID 21182559) is 2-(1-adamantyl)propan-2-yl formate.
What is the SMILES notation for 2-(1-adamantyl)propan-2-yl formate?
The canonical SMILES for 2-(1-adamantyl)propan-2-yl formate is CC(C)(OC=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)propan-2-yl formate?
The InChIKey is ZZXCIKYXGVTMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-13(2,16-9-15)14-6-10-3-11(7-14)5-12(4-10)8-14/h9-12H,3-8H2,1-2H3.
What are the key properties of 2-(1-adamantyl)propan-2-yl formate?
2-(1-adamantyl)propan-2-yl formate has a molecular weight of 222.33 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)propan-2-yl formate is sourced from PubChem (CID 21182559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).