prop-2-enyl 2-(1,4,7,10-tetrazacyclododec-1-yl)acetate

C13H26N4O2 — CID 53487771

IUPACprop-2-enyl 2-(1,4,7,10-tetrazacyclododec-1-yl)acetate
SMILESC=CCOC(=O)CN1CCNCCNCCNCC1
InChIInChI=1S/C13H26N4O2/c1-2-11-19-13(18)12-17-9-7-15-5-3-14-4-6-16-8-10-17/h2,14-16H,1,3-12H2
InChIKeyMLBRGPOWBHLFRF-UHFFFAOYSA-N
MW270.38 g/mol
LogP-1.20
Rot. Bonds4

About prop-2-enyl 2-(1,4,7,10-tetrazacyclododec-1-yl)acetate

prop-2-enyl 2-(1,4,7,10-tetrazacyclododec-1-yl)acetate (PubChem CID 53487771) has the molecular formula C13H26N4O2 and a molecular weight of 270.38 g/mol. Its IUPAC name is prop-2-enyl 2-(1,4,7,10-tetrazacyclododec-1-yl)acetate.

Molecular Properties

Compound Nameprop-2-enyl 2-(1,4,7,10-tetrazacyclododec-1-yl)acetate
PubChem CID53487771
Molecular FormulaC13H26N4O2
Molecular Weight270.38 g/mol
Exact Mass270.21
IUPAC Nameprop-2-enyl 2-(1,4,7,10-tetrazacyclododec-1-yl)acetate
SMILESC=CCOC(=O)CN1CCNCCNCCNCC1
InChIInChI=1S/C13H26N4O2/c1-2-11-19-13(18)12-17-9-7-15-5-3-14-4-6-16-8-10-17/h2,14-16H,1,3-12H2
InChIKeyMLBRGPOWBHLFRF-UHFFFAOYSA-N
XLogP-1.20
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 5-1.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

CID 140659696
CID 140659696
2-[2-(2-methoxyethoxy)ethoxy]ethyl 2-piperazin-1-ylacetate
CID 104562881
butyl 2-[4,7-bis(2-butoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 23113355
2-methoxyethyl 2-(1,4-diazepan-1-yl)acetate
CID 62823958
ethyl 2-[4,8-bis(2-ethoxy-2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetate
CID 59227643
pyrrolidin-1-yl 2-piperazin-1-ylacetate
CID 69133633
pentyl 2-(1,4-diazepan-1-yl)acetate
CID 62823071
ethyl 2-[4-(2-ethoxy-2-oxoethyl)-8-ethyl-1,4,8,11-tetrazacyclotetradec-1-yl]acetate
CID 90455410
oxolan-3-ylmethyl 2-piperazin-1-ylacetate
CID 62311858
2-[7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;dihydrochloride
CID 154804834
1-((415N)1,4-diazinan-1-yl)propan-2-one
CID 58823346
2-piperazin-1-ylacetyl iodide
CID 153235141

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-(1,4,7,10-tetrazacyclododec-1-yl)acetate?
The IUPAC name of prop-2-enyl 2-(1,4,7,10-tetrazacyclododec-1-yl)acetate (CID 53487771) is prop-2-enyl 2-(1,4,7,10-tetrazacyclododec-1-yl)acetate.
What is the SMILES notation for prop-2-enyl 2-(1,4,7,10-tetrazacyclododec-1-yl)acetate?
The canonical SMILES for prop-2-enyl 2-(1,4,7,10-tetrazacyclododec-1-yl)acetate is C=CCOC(=O)CN1CCNCCNCCNCC1.
What is the InChIKey of prop-2-enyl 2-(1,4,7,10-tetrazacyclododec-1-yl)acetate?
The InChIKey is MLBRGPOWBHLFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4O2/c1-2-11-19-13(18)12-17-9-7-15-5-3-14-4-6-16-8-10-17/h2,14-16H,1,3-12H2.
What are the key properties of prop-2-enyl 2-(1,4,7,10-tetrazacyclododec-1-yl)acetate?
prop-2-enyl 2-(1,4,7,10-tetrazacyclododec-1-yl)acetate has a molecular weight of 270.38 g/mol, XLogP of -1.20, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-(1,4,7,10-tetrazacyclododec-1-yl)acetate is sourced from PubChem (CID 53487771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).