4-[1-[2-[2-[2-(3-acetamidopropoxy)ethoxy]ethoxy]ethoxy]-3-hydroxypropan-2-yl]oxy-4-oxobutanoic acid;iridium

C18H33IrNO10 — CID 170956295

IUPAC4-[1-[2-[2-[2-(3-acetamidopropoxy)ethoxy]ethoxy]ethoxy]-3-hydroxypropan-2-yl]oxy-4-oxobutanoic acid;iridium
SMILESCC(=O)NCCCOCCOCCOCCOCC(CO)OC(=O)CCC(=O)O.[Ir]
InChIInChI=1S/C18H33NO10.Ir/c1-15(21)19-5-2-6-25-7-8-26-9-10-27-11-12-28-14-16(13-20)29-18(24)4-3-17(22)23;/h16,20H,2-14H2,1H3,(H,19,21)(H,22,23);
InChIKeyRLTPVSNROYMOHC-UHFFFAOYSA-N
MW615.68 g/mol
LogP-0.65
Rot. Bonds20

About 4-[1-[2-[2-[2-(3-acetamidopropoxy)ethoxy]ethoxy]ethoxy]-3-hydroxypropan-2-yl]oxy-4-oxobutanoic acid;iridium

4-[1-[2-[2-[2-(3-acetamidopropoxy)ethoxy]ethoxy]ethoxy]-3-hydroxypropan-2-yl]oxy-4-oxobutanoic acid;iridium (PubChem CID 170956295) has the molecular formula C18H33IrNO10 and a molecular weight of 615.68 g/mol. Its IUPAC name is 4-[1-[2-[2-[2-(3-acetamidopropoxy)ethoxy]ethoxy]ethoxy]-3-hydroxypropan-2-yl]oxy-4-oxobutanoic acid;iridium.

Molecular Properties

Compound Name4-[1-[2-[2-[2-(3-acetamidopropoxy)ethoxy]ethoxy]ethoxy]-3-hydroxypropan-2-yl]oxy-4-oxobutanoic acid;iridium
PubChem CID170956295
Molecular FormulaC18H33IrNO10
Molecular Weight615.68 g/mol
Exact Mass616.17
IUPAC Name4-[1-[2-[2-[2-(3-acetamidopropoxy)ethoxy]ethoxy]ethoxy]-3-hydroxypropan-2-yl]oxy-4-oxobutanoic acid;iridium
SMILESCC(=O)NCCCOCCOCCOCCOCC(CO)OC(=O)CCC(=O)O.[Ir]
InChIInChI=1S/C18H33NO10.Ir/c1-15(21)19-5-2-6-25-7-8-26-9-10-27-11-12-28-14-16(13-20)29-18(24)4-3-17(22)23;/h16,20H,2-14H2,1H3,(H,19,21)(H,22,23);
InChIKeyRLTPVSNROYMOHC-UHFFFAOYSA-N
XLogP-0.65
TPSA149.85 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.68
LogP ≤ 5-0.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(14-acetamidotetradecoxymethoxy)-3-hydroxypropan-2-yl] pentadecanoate
CID 59521913
[(2R)-1-(13-acetamidotridecanoyloxy)-3-hydroxypropan-2-yl] pentadecanoate
CID 59521869
(1-dodecoxy-3-hydroxypropan-2-yl) decanoate
CID 86209450
[(2S)-1-hydroxy-3-octadecoxypropan-2-yl] butanoate
CID 87845035
(1-dodecoxy-3-hydroxypropan-2-yl) tetradecanoate
CID 10367472
(1-dodecoxy-3-hydroxypropan-2-yl) dodecanoate
CID 11102286
N-[3-(2-methoxyethoxy)propyl]acetamide
CID 60668585
ethane;N-[3-(2-methoxyethoxy)propyl]acetamide
CID 177221846
3-[2-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 59584462
N-[3-(2-ethoxyethoxy)propyl]acetamide
CID 129212456
N-[3-(2-hydroxy-3-methoxypropoxy)propyl]acetamide
CID 146474260
N-[3-[2-[2-(3-acetamidopropoxy)ethoxy]ethoxy]propyl]butanamide
CID 121313484

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-[2-[2-(3-acetamidopropoxy)ethoxy]ethoxy]ethoxy]-3-hydroxypropan-2-yl]oxy-4-oxobutanoic acid;iridium?
The IUPAC name of 4-[1-[2-[2-[2-(3-acetamidopropoxy)ethoxy]ethoxy]ethoxy]-3-hydroxypropan-2-yl]oxy-4-oxobutanoic acid;iridium (CID 170956295) is 4-[1-[2-[2-[2-(3-acetamidopropoxy)ethoxy]ethoxy]ethoxy]-3-hydroxypropan-2-yl]oxy-4-oxobutanoic acid;iridium.
What is the SMILES notation for 4-[1-[2-[2-[2-(3-acetamidopropoxy)ethoxy]ethoxy]ethoxy]-3-hydroxypropan-2-yl]oxy-4-oxobutanoic acid;iridium?
The canonical SMILES for 4-[1-[2-[2-[2-(3-acetamidopropoxy)ethoxy]ethoxy]ethoxy]-3-hydroxypropan-2-yl]oxy-4-oxobutanoic acid;iridium is CC(=O)NCCCOCCOCCOCCOCC(CO)OC(=O)CCC(=O)O.[Ir].
What is the InChIKey of 4-[1-[2-[2-[2-(3-acetamidopropoxy)ethoxy]ethoxy]ethoxy]-3-hydroxypropan-2-yl]oxy-4-oxobutanoic acid;iridium?
The InChIKey is RLTPVSNROYMOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO10.Ir/c1-15(21)19-5-2-6-25-7-8-26-9-10-27-11-12-28-14-16(13-20)29-18(24)4-3-17(22)23;/h16,20H,2-14H2,1H3,(H,19,21)(H,22,23);.
What are the key properties of 4-[1-[2-[2-[2-(3-acetamidopropoxy)ethoxy]ethoxy]ethoxy]-3-hydroxypropan-2-yl]oxy-4-oxobutanoic acid;iridium?
4-[1-[2-[2-[2-(3-acetamidopropoxy)ethoxy]ethoxy]ethoxy]-3-hydroxypropan-2-yl]oxy-4-oxobutanoic acid;iridium has a molecular weight of 615.68 g/mol, XLogP of -0.65, 20 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-[2-[2-(3-acetamidopropoxy)ethoxy]ethoxy]ethoxy]-3-hydroxypropan-2-yl]oxy-4-oxobutanoic acid;iridium is sourced from PubChem (CID 170956295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).