2-[4-(1-formyloxy-5,5-dimethyl-4-oxohexyl)-7-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetic acid

C19H33N3O7 — CID 164739015

IUPAC2-[4-(1-formyloxy-5,5-dimethyl-4-oxohexyl)-7-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetic acid
SMILESCC(C)(C)C(=O)CCC(OC=O)N1CCN(COC=O)CCN(CC(=O)O)CC1
InChIInChI=1S/C19H33N3O7/c1-19(2,3)16(25)4-5-17(29-15-24)22-10-8-20(12-18(26)27)6-7-21(9-11-22)13-28-14-23/h14-15,17H,4-13H2,1-3H3,(H,26,27)
InChIKeySIQMABVHEVYVGW-UHFFFAOYSA-N
MW415.49 g/mol
LogP0.02
Rot. Bonds11

About 2-[4-(1-formyloxy-5,5-dimethyl-4-oxohexyl)-7-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetic acid

2-[4-(1-formyloxy-5,5-dimethyl-4-oxohexyl)-7-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetic acid (PubChem CID 164739015) has the molecular formula C19H33N3O7 and a molecular weight of 415.49 g/mol. Its IUPAC name is 2-[4-(1-formyloxy-5,5-dimethyl-4-oxohexyl)-7-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(1-formyloxy-5,5-dimethyl-4-oxohexyl)-7-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetic acid
PubChem CID164739015
Molecular FormulaC19H33N3O7
Molecular Weight415.49 g/mol
Exact Mass415.23
IUPAC Name2-[4-(1-formyloxy-5,5-dimethyl-4-oxohexyl)-7-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetic acid
SMILESCC(C)(C)C(=O)CCC(OC=O)N1CCN(COC=O)CCN(CC(=O)O)CC1
InChIInChI=1S/C19H33N3O7/c1-19(2,3)16(25)4-5-17(29-15-24)22-10-8-20(12-18(26)27)6-7-21(9-11-22)13-28-14-23/h14-15,17H,4-13H2,1-3H3,(H,26,27)
InChIKeySIQMABVHEVYVGW-UHFFFAOYSA-N
XLogP0.02
TPSA116.69 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[4-(1-formyloxy-5,5-dimethyl-4-oxohexyl)-7-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetic acid with MolForge

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Related Compounds

2-[7-(carboxymethyl)-4-(3,3-dimethyl-2-oxobutyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 170690390
2-[4,10-bis(carboxymethyl)-7-(1-formyloxybutyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 168845950
2-[4,7-bis(carboxymethyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5,5-dimethylhexanoic acid
CID 162501106
2-[4-(carboxymethyl)-7-(formyloxymethyl)-1,4,7-triazonan-1-yl]-6-methyl-5-oxoheptanoic acid
CID 172528167
5-(tert-butylamino)-2-[7-(carboxymethyl)-4-ethyl-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxopentanoic acid
CID 170193516
2-[4-(carboxymethyl)-7-(formyloxymethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 161292810
2-[4-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 162694230
2-[10-(formyloxymethyl)-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-4-yl]acetic acid
CID 88869658
2-[4,10-bis(carboxymethyl)-7-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-(carboxymethyl)-7-(formyloxymethyl)-10-[2-(methylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanamine
CID 159172454
2-[4-(1,3-dihydroxypentan-2-yl)-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;3-(1,4,7,10-tetrazacyclododec-1-yl)butane-1,2,4-triol
CID 157228326
2-[4-[[formyl(2-methylpropyl)amino]methyl]-7-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 58076527
2-[4,7-bis(carboxymethyl)-10-(1-carboxy-5-methyl-4-oxohexyl)-1,4,7,10-tetrazacyclododec-1-yl]-6,6-dimethyl-5-oxoheptanoic acid;2-[4,10-bis(carboxymethyl)-7-(1-carboxy-5-methyl-4-oxohexyl)-1,4,7,10-tetrazacyclododec-1-yl]-6,6-dimethyl-5-oxoheptanoic acid;2-[4,7-bis(carboxymethyl)-10-(1-carboxy-2-methylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]-6-methyl-5-oxoheptanoic acid;2-[4,10-bis(carboxymethyl)-7-(1-carboxy-2-methylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]-6-methyl-5-oxoheptanoic acid;2-[4,10-bis(carboxymethyl)-7-(3,3-dimethyl-2-oxobutyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-methylbutanoic acid;2-[4,7-bis(carboxymethyl)-10-(3-methyl-2-oxobutyl)-1,4,7,10-tetrazacyclododec-1-yl]-3,3-dimethylbutanoic acid
CID 164989035

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-formyloxy-5,5-dimethyl-4-oxohexyl)-7-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetic acid?
The IUPAC name of 2-[4-(1-formyloxy-5,5-dimethyl-4-oxohexyl)-7-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetic acid (CID 164739015) is 2-[4-(1-formyloxy-5,5-dimethyl-4-oxohexyl)-7-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(1-formyloxy-5,5-dimethyl-4-oxohexyl)-7-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetic acid?
The canonical SMILES for 2-[4-(1-formyloxy-5,5-dimethyl-4-oxohexyl)-7-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetic acid is CC(C)(C)C(=O)CCC(OC=O)N1CCN(COC=O)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-(1-formyloxy-5,5-dimethyl-4-oxohexyl)-7-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetic acid?
The InChIKey is SIQMABVHEVYVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N3O7/c1-19(2,3)16(25)4-5-17(29-15-24)22-10-8-20(12-18(26)27)6-7-21(9-11-22)13-28-14-23/h14-15,17H,4-13H2,1-3H3,(H,26,27).
What are the key properties of 2-[4-(1-formyloxy-5,5-dimethyl-4-oxohexyl)-7-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetic acid?
2-[4-(1-formyloxy-5,5-dimethyl-4-oxohexyl)-7-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetic acid has a molecular weight of 415.49 g/mol, XLogP of 0.02, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-formyloxy-5,5-dimethyl-4-oxohexyl)-7-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetic acid is sourced from PubChem (CID 164739015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).