butan-2-yl adamantane-1-carboxylate

C15H24O2 — CID 585439

IUPACbutan-2-yl adamantane-1-carboxylate
SMILESCCC(C)OC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H24O2/c1-3-10(2)17-14(16)15-7-11-4-12(8-15)6-13(5-11)9-15/h10-13H,3-9H2,1-2H3
InChIKeyOTFHZSAGXXABSX-UHFFFAOYSA-N
MW236.35 g/mol
LogP3.54
Rot. Bonds3

About butan-2-yl adamantane-1-carboxylate

butan-2-yl adamantane-1-carboxylate (PubChem CID 585439) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is butan-2-yl adamantane-1-carboxylate.

Molecular Properties

Compound Namebutan-2-yl adamantane-1-carboxylate
PubChem CID585439
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Namebutan-2-yl adamantane-1-carboxylate
SMILESCCC(C)OC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H24O2/c1-3-10(2)17-14(16)15-7-11-4-12(8-15)6-13(5-11)9-15/h10-13H,3-9H2,1-2H3
InChIKeyOTFHZSAGXXABSX-UHFFFAOYSA-N
XLogP3.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of butan-2-yl adamantane-1-carboxylate?
The IUPAC name of butan-2-yl adamantane-1-carboxylate (CID 585439) is butan-2-yl adamantane-1-carboxylate.
What is the SMILES notation for butan-2-yl adamantane-1-carboxylate?
The canonical SMILES for butan-2-yl adamantane-1-carboxylate is CCC(C)OC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of butan-2-yl adamantane-1-carboxylate?
The InChIKey is OTFHZSAGXXABSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2/c1-3-10(2)17-14(16)15-7-11-4-12(8-15)6-13(5-11)9-15/h10-13H,3-9H2,1-2H3.
What are the key properties of butan-2-yl adamantane-1-carboxylate?
butan-2-yl adamantane-1-carboxylate has a molecular weight of 236.35 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl adamantane-1-carboxylate is sourced from PubChem (CID 585439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).