2-[4,7-bis(carboxymethyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5,5-dimethylhexanoic acid

C22H40N4O8 — CID 162501106

IUPAC2-[4,7-bis(carboxymethyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5,5-dimethylhexanoic acid
SMILESCC(C)(C)CCC(C(=O)O)N1CCN(COC=O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C22H40N4O8/c1-22(2,3)5-4-18(21(32)33)26-12-10-24(15-20(30)31)7-6-23(14-19(28)29)8-9-25(11-13-26)16-34-17-27/h17-18H,4-16H2,1-3H3,(H,28,29)(H,30,31)(H,32,33)
InChIKeyYQUOIOOMEFXPEV-UHFFFAOYSA-N
MW488.58 g/mol
LogP-0.21
Rot. Bonds11

About 2-[4,7-bis(carboxymethyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5,5-dimethylhexanoic acid

2-[4,7-bis(carboxymethyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5,5-dimethylhexanoic acid (PubChem CID 162501106) has the molecular formula C22H40N4O8 and a molecular weight of 488.58 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5,5-dimethylhexanoic acid.

Molecular Properties

Compound Name2-[4,7-bis(carboxymethyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5,5-dimethylhexanoic acid
PubChem CID162501106
Molecular FormulaC22H40N4O8
Molecular Weight488.58 g/mol
Exact Mass488.28
IUPAC Name2-[4,7-bis(carboxymethyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5,5-dimethylhexanoic acid
SMILESCC(C)(C)CCC(C(=O)O)N1CCN(COC=O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C22H40N4O8/c1-22(2,3)5-4-18(21(32)33)26-12-10-24(15-20(30)31)7-6-23(14-19(28)29)8-9-25(11-13-26)16-34-17-27/h17-18H,4-16H2,1-3H3,(H,28,29)(H,30,31)(H,32,33)
InChIKeyYQUOIOOMEFXPEV-UHFFFAOYSA-N
XLogP-0.21
TPSA151.16 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.58
LogP ≤ 5-0.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5,5-dimethylhexanoic acid?
The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5,5-dimethylhexanoic acid (CID 162501106) is 2-[4,7-bis(carboxymethyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5,5-dimethylhexanoic acid.
What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5,5-dimethylhexanoic acid?
The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5,5-dimethylhexanoic acid is CC(C)(C)CCC(C(=O)O)N1CCN(COC=O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5,5-dimethylhexanoic acid?
The InChIKey is YQUOIOOMEFXPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N4O8/c1-22(2,3)5-4-18(21(32)33)26-12-10-24(15-20(30)31)7-6-23(14-19(28)29)8-9-25(11-13-26)16-34-17-27/h17-18H,4-16H2,1-3H3,(H,28,29)(H,30,31)(H,32,33).
What are the key properties of 2-[4,7-bis(carboxymethyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5,5-dimethylhexanoic acid?
2-[4,7-bis(carboxymethyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5,5-dimethylhexanoic acid has a molecular weight of 488.58 g/mol, XLogP of -0.21, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(carboxymethyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5,5-dimethylhexanoic acid is sourced from PubChem (CID 162501106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).