2-acetyloxyadamantane-2-carboxylate

C13H17O4- — CID 6942457

IUPAC2-acetyloxyadamantane-2-carboxylate
SMILESCC(=O)OC1(C(=O)[O-])C2CC3CC(C2)CC1C3
InChIInChI=1S/C13H18O4/c1-7(14)17-13(12(15)16)10-3-8-2-9(5-10)6-11(13)4-8/h8-11H,2-6H2,1H3,(H,15,16)/p-1
InChIKeyPRAHXSFZQWEBMW-UHFFFAOYSA-M
MW237.27 g/mol
LogP0.49
Rot. Bonds2

About 2-acetyloxyadamantane-2-carboxylate

2-acetyloxyadamantane-2-carboxylate (PubChem CID 6942457) has the molecular formula C13H17O4- and a molecular weight of 237.27 g/mol. Its IUPAC name is 2-acetyloxyadamantane-2-carboxylate.

Molecular Properties

Compound Name2-acetyloxyadamantane-2-carboxylate
PubChem CID6942457
Molecular FormulaC13H17O4-
Molecular Weight237.27 g/mol
Exact Mass237.11
IUPAC Name2-acetyloxyadamantane-2-carboxylate
SMILESCC(=O)OC1(C(=O)[O-])C2CC3CC(C2)CC1C3
InChIInChI=1S/C13H18O4/c1-7(14)17-13(12(15)16)10-3-8-2-9(5-10)6-11(13)4-8/h8-11H,2-6H2,1H3,(H,15,16)/p-1
InChIKeyPRAHXSFZQWEBMW-UHFFFAOYSA-M
XLogP0.49
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5R,7R)-3-acetyloxyadamantane-1-carboxylate
CID 23308485
3-(2-acetyloxy-2-adamantyl)propyl-trimethylazanium iodide
CID 10835948
sodium;1-adamantyl acetate;hydride
CID 174617949
(2-prop-1-en-2-yl-2-adamantyl) piperidine-1-carboxylate
CID 170530064
cesium 2-[[2-(2-methylprop-2-enyl)-2-adamantyl]oxy]-2-oxoacetate
CID 166436919
(E)-2-methyl-3-(2-methyl-2-adamantyl)prop-2-enoate
CID 73425554
(3,5-diacetyloxy-1-adamantyl) acetate
CID 14789836
[2-[3-(diethylamino)propyl]-2-adamantyl] acetate
CID 10709892
[2-(3-piperidin-1-ylpropyl)-2-adamantyl] acetate
CID 10734406
chloro (2-methyl-2-adamantyl) carbonate
CID 166021529
(2-methyl-2-adamantyl) 3,3-difluoro-2-oxobutanoate
CID 157132443
[2-[3-(1-methylpiperidin-1-ium-1-yl)propyl]-2-adamantyl] acetate iodide
CID 10551954

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxyadamantane-2-carboxylate?
The IUPAC name of 2-acetyloxyadamantane-2-carboxylate (CID 6942457) is 2-acetyloxyadamantane-2-carboxylate.
What is the SMILES notation for 2-acetyloxyadamantane-2-carboxylate?
The canonical SMILES for 2-acetyloxyadamantane-2-carboxylate is CC(=O)OC1(C(=O)[O-])C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-acetyloxyadamantane-2-carboxylate?
The InChIKey is PRAHXSFZQWEBMW-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H18O4/c1-7(14)17-13(12(15)16)10-3-8-2-9(5-10)6-11(13)4-8/h8-11H,2-6H2,1H3,(H,15,16)/p-1.
What are the key properties of 2-acetyloxyadamantane-2-carboxylate?
2-acetyloxyadamantane-2-carboxylate has a molecular weight of 237.27 g/mol, XLogP of 0.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxyadamantane-2-carboxylate is sourced from PubChem (CID 6942457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).