tetracyclo[5.3.1.03,9.05,9]undecane-1-carboxylate

C12H15O2- — CID 152859353

IUPACtetracyclo[5.3.1.03,9.05,9]undecane-1-carboxylate
SMILESO=C([O-])C12CC3CC4CC(C1)C4(C3)C2
InChIInChI=1S/C12H16O2/c13-10(14)11-3-7-1-8-2-9(5-11)12(8,4-7)6-11/h7-9H,1-6H2,(H,13,14)/p-1
InChIKeyTXFCMVCHDNACCV-UHFFFAOYSA-M
MW191.25 g/mol
LogP0.95
Rot. Bonds1

About tetracyclo[5.3.1.03,9.05,9]undecane-1-carboxylate

tetracyclo[5.3.1.03,9.05,9]undecane-1-carboxylate (PubChem CID 152859353) has the molecular formula C12H15O2- and a molecular weight of 191.25 g/mol. Its IUPAC name is tetracyclo[5.3.1.03,9.05,9]undecane-1-carboxylate.

Molecular Properties

Compound Nametetracyclo[5.3.1.03,9.05,9]undecane-1-carboxylate
PubChem CID152859353
Molecular FormulaC12H15O2-
Molecular Weight191.25 g/mol
Exact Mass191.11
IUPAC Nametetracyclo[5.3.1.03,9.05,9]undecane-1-carboxylate
SMILESO=C([O-])C12CC3CC4CC(C1)C4(C3)C2
InChIInChI=1S/C12H16O2/c13-10(14)11-3-7-1-8-2-9(5-11)12(8,4-7)6-11/h7-9H,1-6H2,(H,13,14)/p-1
InChIKeyTXFCMVCHDNACCV-UHFFFAOYSA-M
XLogP0.95
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

piperidin-1-yl(1-tetracyclo[5.3.1.03,9.05,9]undecanyl)methanone
CID 126516025
1,1,3,3,3-pentafluoro-2-(tetracyclo[5.3.1.03,9.05,9]undecane-1-carbonyloxy)propane-1-sulfonic acid
CID 162575421
tetrakis(adamantane-1-carboxylate);hafnium(4+)
CID 158683841
tetrakis(adamantane-1-carboxylate);zirconium(4+)
CID 173130566
(5S,7R)-3-methylsulfanyladamantane-1-carboxylate
CID 101452755
3-[4-(3-carboxylato-1-adamantyl)phenyl]adamantane-1-carboxylate
CID 3417416
1-methyltetracyclo[5.3.1.03,9.05,9]undecane
CID 23551663
(5R,7R)-3-acetyloxyadamantane-1-carboxylate
CID 23308485
(5S,7R)-3-(4-nitrophenyl)adamantane-1-carboxylate
CID 6923756
3-(4-nitrobenzoyl)oxyadamantane-1-carboxylate
CID 166021228
(5R,7R)-3-chloroadamantane-1-carboxylic acid
CID 6361268
(5R,7R)-3-acetyladamantane-1-carboxylic acid
CID 98051477

Frequently Asked Questions

What is the IUPAC name of tetracyclo[5.3.1.03,9.05,9]undecane-1-carboxylate?
The IUPAC name of tetracyclo[5.3.1.03,9.05,9]undecane-1-carboxylate (CID 152859353) is tetracyclo[5.3.1.03,9.05,9]undecane-1-carboxylate.
What is the SMILES notation for tetracyclo[5.3.1.03,9.05,9]undecane-1-carboxylate?
The canonical SMILES for tetracyclo[5.3.1.03,9.05,9]undecane-1-carboxylate is O=C([O-])C12CC3CC4CC(C1)C4(C3)C2.
What is the InChIKey of tetracyclo[5.3.1.03,9.05,9]undecane-1-carboxylate?
The InChIKey is TXFCMVCHDNACCV-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H16O2/c13-10(14)11-3-7-1-8-2-9(5-11)12(8,4-7)6-11/h7-9H,1-6H2,(H,13,14)/p-1.
What are the key properties of tetracyclo[5.3.1.03,9.05,9]undecane-1-carboxylate?
tetracyclo[5.3.1.03,9.05,9]undecane-1-carboxylate has a molecular weight of 191.25 g/mol, XLogP of 0.95, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tetracyclo[5.3.1.03,9.05,9]undecane-1-carboxylate is sourced from PubChem (CID 152859353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).