ethyl 2-[4,7,10-tris(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate

C24H44N4O8 — CID 5255369

IUPACethyl 2-[4,7,10-tris(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
SMILESCCOC(=O)CN1CCN(CC(=O)OCC)CCN(CC(=O)OCC)CCN(CC(=O)OCC)CC1
InChIInChI=1S/C24H44N4O8/c1-5-33-21(29)17-25-9-11-26(18-22(30)34-6-2)13-15-28(20-24(32)36-8-4)16-14-27(12-10-25)19-23(31)35-7-3/h5-20H2,1-4H3
InChIKeySHXTUKRRXWXLMI-UHFFFAOYSA-N
MW516.64 g/mol
LogP-0.54
Rot. Bonds12

About ethyl 2-[4,7,10-tris(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate

ethyl 2-[4,7,10-tris(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate (PubChem CID 5255369) has the molecular formula C24H44N4O8 and a molecular weight of 516.64 g/mol. Its IUPAC name is ethyl 2-[4,7,10-tris(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4,7,10-tris(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
PubChem CID5255369
Molecular FormulaC24H44N4O8
Molecular Weight516.64 g/mol
Exact Mass516.32
IUPAC Nameethyl 2-[4,7,10-tris(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
SMILESCCOC(=O)CN1CCN(CC(=O)OCC)CCN(CC(=O)OCC)CCN(CC(=O)OCC)CC1
InChIInChI=1S/C24H44N4O8/c1-5-33-21(29)17-25-9-11-26(18-22(30)34-6-2)13-15-28(20-24(32)36-8-4)16-14-27(12-10-25)19-23(31)35-7-3/h5-20H2,1-4H3
InChIKeySHXTUKRRXWXLMI-UHFFFAOYSA-N
XLogP-0.54
TPSA118.16 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.64
LogP ≤ 5-0.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4,7,10-tris(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The IUPAC name of ethyl 2-[4,7,10-tris(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate (CID 5255369) is ethyl 2-[4,7,10-tris(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4,7,10-tris(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The canonical SMILES for ethyl 2-[4,7,10-tris(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate is CCOC(=O)CN1CCN(CC(=O)OCC)CCN(CC(=O)OCC)CCN(CC(=O)OCC)CC1.
What is the InChIKey of ethyl 2-[4,7,10-tris(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The InChIKey is SHXTUKRRXWXLMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44N4O8/c1-5-33-21(29)17-25-9-11-26(18-22(30)34-6-2)13-15-28(20-24(32)36-8-4)16-14-27(12-10-25)19-23(31)35-7-3/h5-20H2,1-4H3.
What are the key properties of ethyl 2-[4,7,10-tris(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?
ethyl 2-[4,7,10-tris(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate has a molecular weight of 516.64 g/mol, XLogP of -0.54, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4,7,10-tris(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate is sourced from PubChem (CID 5255369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).