4-acetyloxyadamantane-1-carboxylic acid

C13H18O4 — CID 140677281

IUPAC4-acetyloxyadamantane-1-carboxylic acid
SMILESCC(=O)OC1C2CC3CC1CC(C(=O)O)(C3)C2
InChIInChI=1S/C13H18O4/c1-7(14)17-11-9-2-8-3-10(11)6-13(4-8,5-9)12(15)16/h8-11H,2-6H2,1H3,(H,15,16)
InChIKeyOCVPRBFVGFQZSE-UHFFFAOYSA-N
MW238.28 g/mol
LogP1.83
Rot. Bonds2

About 4-acetyloxyadamantane-1-carboxylic acid

4-acetyloxyadamantane-1-carboxylic acid (PubChem CID 140677281) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 4-acetyloxyadamantane-1-carboxylic acid.

Molecular Properties

Compound Name4-acetyloxyadamantane-1-carboxylic acid
PubChem CID140677281
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name4-acetyloxyadamantane-1-carboxylic acid
SMILESCC(=O)OC1C2CC3CC1CC(C(=O)O)(C3)C2
InChIInChI=1S/C13H18O4/c1-7(14)17-11-9-2-8-3-10(11)6-13(4-8,5-9)12(15)16/h8-11H,2-6H2,1H3,(H,15,16)
InChIKeyOCVPRBFVGFQZSE-UHFFFAOYSA-N
XLogP1.83
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-acetyloxyadamantane-1-carboxylic acid?
The IUPAC name of 4-acetyloxyadamantane-1-carboxylic acid (CID 140677281) is 4-acetyloxyadamantane-1-carboxylic acid.
What is the SMILES notation for 4-acetyloxyadamantane-1-carboxylic acid?
The canonical SMILES for 4-acetyloxyadamantane-1-carboxylic acid is CC(=O)OC1C2CC3CC1CC(C(=O)O)(C3)C2.
What is the InChIKey of 4-acetyloxyadamantane-1-carboxylic acid?
The InChIKey is OCVPRBFVGFQZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-7(14)17-11-9-2-8-3-10(11)6-13(4-8,5-9)12(15)16/h8-11H,2-6H2,1H3,(H,15,16).
What are the key properties of 4-acetyloxyadamantane-1-carboxylic acid?
4-acetyloxyadamantane-1-carboxylic acid has a molecular weight of 238.28 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyloxyadamantane-1-carboxylic acid is sourced from PubChem (CID 140677281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).