propanoic acid;1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-11-one

C13H26N4O3 — CID 54331887

IUPACpropanoic acid;1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-11-one
SMILESCCC(=O)O.O=C1CN2CCNCCNCCN1CC2
InChIInChI=1S/C10H20N4O.C3H6O2/c15-10-9-13-5-3-11-1-2-12-4-6-14(10)8-7-13;1-2-3(4)5/h11-12H,1-9H2;2H2,1H3,(H,4,5)
InChIKeySYXJNCFGYGJJCU-UHFFFAOYSA-N
MW286.38 g/mol
LogP-1.20
Rot. Bonds1

About propanoic acid;1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-11-one

propanoic acid;1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-11-one (PubChem CID 54331887) has the molecular formula C13H26N4O3 and a molecular weight of 286.38 g/mol. Its IUPAC name is propanoic acid;1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-11-one.

Molecular Properties

Compound Namepropanoic acid;1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-11-one
PubChem CID54331887
Molecular FormulaC13H26N4O3
Molecular Weight286.38 g/mol
Exact Mass286.20
IUPAC Namepropanoic acid;1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-11-one
SMILESCCC(=O)O.O=C1CN2CCNCCNCCN1CC2
InChIInChI=1S/C10H20N4O.C3H6O2/c15-10-9-13-5-3-11-1-2-12-4-6-14(10)8-7-13;1-2-3(4)5/h11-12H,1-9H2;2H2,1H3,(H,4,5)
InChIKeySYXJNCFGYGJJCU-UHFFFAOYSA-N
XLogP-1.20
TPSA84.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 5-1.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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3-(1,4,7,10,13-pentazacyclopentadec-1-yl)propanoic acid
CID 21338288
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CID 163864971
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Frequently Asked Questions

What is the IUPAC name of propanoic acid;1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-11-one?
The IUPAC name of propanoic acid;1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-11-one (CID 54331887) is propanoic acid;1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-11-one.
What is the SMILES notation for propanoic acid;1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-11-one?
The canonical SMILES for propanoic acid;1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-11-one is CCC(=O)O.O=C1CN2CCNCCNCCN1CC2.
What is the InChIKey of propanoic acid;1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-11-one?
The InChIKey is SYXJNCFGYGJJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N4O.C3H6O2/c15-10-9-13-5-3-11-1-2-12-4-6-14(10)8-7-13;1-2-3(4)5/h11-12H,1-9H2;2H2,1H3,(H,4,5).
What are the key properties of propanoic acid;1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-11-one?
propanoic acid;1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-11-one has a molecular weight of 286.38 g/mol, XLogP of -1.20, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propanoic acid;1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-11-one is sourced from PubChem (CID 54331887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).