ethane;2-[11-(2-oxoethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid

C22H48N4O3 — CID 171085114

IUPACethane;2-[11-(2-oxoethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid
SMILESCC.CC.CC.O=CCN1CCCN2CCN(CCCN(CC(=O)O)CC2)CC1
InChIInChI=1S/C16H30N4O3.3C2H6/c21-14-13-19-5-1-3-18-8-7-17(9-10-19)4-2-6-20(12-11-18)15-16(22)23;3*1-2/h14H,1-13,15H2,(H,22,23);3*1-2H3
InChIKeyKJBHCCLCIBWITA-UHFFFAOYSA-N
MW416.65 g/mol
LogP2.36
Rot. Bonds4

About ethane;2-[11-(2-oxoethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid

ethane;2-[11-(2-oxoethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid (PubChem CID 171085114) has the molecular formula C22H48N4O3 and a molecular weight of 416.65 g/mol. Its IUPAC name is ethane;2-[11-(2-oxoethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid.

Molecular Properties

Compound Nameethane;2-[11-(2-oxoethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid
PubChem CID171085114
Molecular FormulaC22H48N4O3
Molecular Weight416.65 g/mol
Exact Mass416.37
IUPAC Nameethane;2-[11-(2-oxoethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid
SMILESCC.CC.CC.O=CCN1CCCN2CCN(CCCN(CC(=O)O)CC2)CC1
InChIInChI=1S/C16H30N4O3.3C2H6/c21-14-13-19-5-1-3-18-8-7-17(9-10-19)4-2-6-20(12-11-18)15-16(22)23;3*1-2/h14H,1-13,15H2,(H,22,23);3*1-2H3
InChIKeyKJBHCCLCIBWITA-UHFFFAOYSA-N
XLogP2.36
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.65
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4,7-bis(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;N-methylmethanamine
CID 155726279
2-[4,7,10,13-tetrakis(carboxymethyl)-16-(2-oxoethyl)-1,4,7,10,13,16-hexazacyclooctadec-1-yl]acetic acid
CID 176706959
2-[11-(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid;tetrahydrochloride
CID 15490221
2-[7-(carboxymethyl)-4-(2-oxoethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;methanol
CID 155716063
2-[4-(carboxymethyl)-10-(2-oxoethyl)-7-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 89125508
2-[4-(carboxymethyl)-7-(2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid;2-[4-(carboxymethyl)-7-(2-oxopropyl)-1,4,7-triazonan-1-yl]acetic acid
CID 160607796
2-[4-(2-amino-2-oxoethyl)-7-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol
CID 171508227
2-[4-(2-amino-2-oxoethyl)-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid;2-[4-(carboxymethyl)-7-(2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 158404833
2-[11-(3-methyl-2-oxobutyl)-1,4,8,11-tetrazabicyclo[6.6.3]heptadecan-4-yl]acetic acid
CID 177124273
manganese;2-(11-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl)acetic acid;hydrate
CID 59908640
2-[10-(formyloxymethyl)-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-4-yl]acetic acid
CID 88869658
2-[5-(carboxymethyl)-1,5-diazocan-1-yl]acetic acid
CID 4776245

Frequently Asked Questions

What is the IUPAC name of ethane;2-[11-(2-oxoethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid?
The IUPAC name of ethane;2-[11-(2-oxoethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid (CID 171085114) is ethane;2-[11-(2-oxoethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid.
What is the SMILES notation for ethane;2-[11-(2-oxoethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid?
The canonical SMILES for ethane;2-[11-(2-oxoethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid is CC.CC.CC.O=CCN1CCCN2CCN(CCCN(CC(=O)O)CC2)CC1.
What is the InChIKey of ethane;2-[11-(2-oxoethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid?
The InChIKey is KJBHCCLCIBWITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O3.3C2H6/c21-14-13-19-5-1-3-18-8-7-17(9-10-19)4-2-6-20(12-11-18)15-16(22)23;3*1-2/h14H,1-13,15H2,(H,22,23);3*1-2H3.
What are the key properties of ethane;2-[11-(2-oxoethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid?
ethane;2-[11-(2-oxoethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid has a molecular weight of 416.65 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[11-(2-oxoethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid is sourced from PubChem (CID 171085114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).