(2R)-2-[6-(2-ethoxyethoxy)-3-oxohexyl]-4-oxohenicosanedioic acid

C31H56O8 — CID 158277924

IUPAC(2R)-2-[6-(2-ethoxyethoxy)-3-oxohexyl]-4-oxohenicosanedioic acid
SMILESCCOCCOCCCC(=O)CC[C@H](CC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C31H56O8/c1-2-38-24-25-39-23-17-19-28(32)22-21-27(31(36)37)26-29(33)18-15-13-11-9-7-5-3-4-6-8-10-12-14-16-20-30(34)35/h27H,2-26H2,1H3,(H,34,35)(H,36,37)/t27-/m1/s1
InChIKeyMQLYXHCHCOOITD-HHHXNRCGSA-N
MW556.78 g/mol
LogP7.16
Rot. Bonds31

About (2R)-2-[6-(2-ethoxyethoxy)-3-oxohexyl]-4-oxohenicosanedioic acid

(2R)-2-[6-(2-ethoxyethoxy)-3-oxohexyl]-4-oxohenicosanedioic acid (PubChem CID 158277924) has the molecular formula C31H56O8 and a molecular weight of 556.78 g/mol. Its IUPAC name is (2R)-2-[6-(2-ethoxyethoxy)-3-oxohexyl]-4-oxohenicosanedioic acid.

Molecular Properties

Compound Name(2R)-2-[6-(2-ethoxyethoxy)-3-oxohexyl]-4-oxohenicosanedioic acid
PubChem CID158277924
Molecular FormulaC31H56O8
Molecular Weight556.78 g/mol
Exact Mass556.40
IUPAC Name(2R)-2-[6-(2-ethoxyethoxy)-3-oxohexyl]-4-oxohenicosanedioic acid
SMILESCCOCCOCCCC(=O)CC[C@H](CC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C31H56O8/c1-2-38-24-25-39-23-17-19-28(32)22-21-27(31(36)37)26-29(33)18-15-13-11-9-7-5-3-4-6-8-10-12-14-16-20-30(34)35/h27H,2-26H2,1H3,(H,34,35)(H,36,37)/t27-/m1/s1
InChIKeyMQLYXHCHCOOITD-HHHXNRCGSA-N
XLogP7.16
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds31
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.78
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R,7S)-7-[[2-[2-[(7S)-7-carboxy-7-(17-carboxyheptadecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]-4-oxo-2-(3-oxobutyl)octanedioic acid
CID 158691395
21-[2-[2-[[(6R)-6-carboxy-4,9-dioxodecanoyl]amino]ethoxy]ethoxy]-18-oxohenicosanoic acid;19-[2-[2-[[(6R)-6-carboxy-4,9-dioxodecanoyl]amino]ethoxy]ethoxy]-16-oxononadecanoic acid;23-[2-[2-[[(6R)-6-carboxy-4,9-dioxodecanoyl]amino]ethoxy]ethoxy]-20-oxotricosanoic acid;16-[2-[2-[5-[(4R)-4-carboxy-2,7-dioxooctoxy]-4-oxopentoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid;20-[2-[2-[5-[(4R)-4-carboxy-2,7-dioxooctoxy]-4-oxopentoxy]ethoxy]ethylamino]-20-oxoicosanoic acid;18-[2-[2-[5-[(4R)-4-carboxy-2,7-dioxooctoxy]-4-oxopentoxy]ethoxy]ethylamino]-18-oxooctadecanoic acid
CID 159521370
7-[2-(2-ethoxyethoxy)ethoxy]heptanoic acid
CID 23631652
(2R)-2-[6-[2-[5-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]-3-oxohexyl]-4-oxotricosanedioic acid
CID 158500711
(2R)-2-[6-[2-[5-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]-3-oxohexyl]-4-oxohenicosanedioic acid
CID 148552673
19-[2-[2-[[(6R)-6-carboxy-9-[[(5S)-5-carboxyhexyl]amino]-4,9-dioxononanoyl]amino]ethoxy]ethoxy]-16-oxononadecanoic acid
CID 161485622
16-[2-[2-[5-[(4R)-4-carboxy-2,7-dioxooctoxy]-4-oxopentoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid
CID 58238722
18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-7-ethoxy-4-oxoheptyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 158135994
13-[2-[2-[2-[(5R)-5-carboxy-8-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-3,8-dioxooctoxy]ethoxy]ethoxy]ethoxy]-10-oxotridecanoic acid
CID 159055504
(2R)-4-oxo-2-[3-oxo-3-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]propyl]pentacosanedioic acid
CID 58249245
(2R)-4-oxo-2-[3-oxo-3-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]propyl]henicosanedioic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]propyl]nonadecanedioic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]propyl]tricosanedioic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]propyl]henicosanedioic acid
CID 157277137
(2R)-2-[6-[2-[2-[2-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-3-oxohexyl]-4-oxohenicosanedioic acid;molecular hydrogen
CID 159697900

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[6-(2-ethoxyethoxy)-3-oxohexyl]-4-oxohenicosanedioic acid?
The IUPAC name of (2R)-2-[6-(2-ethoxyethoxy)-3-oxohexyl]-4-oxohenicosanedioic acid (CID 158277924) is (2R)-2-[6-(2-ethoxyethoxy)-3-oxohexyl]-4-oxohenicosanedioic acid.
What is the SMILES notation for (2R)-2-[6-(2-ethoxyethoxy)-3-oxohexyl]-4-oxohenicosanedioic acid?
The canonical SMILES for (2R)-2-[6-(2-ethoxyethoxy)-3-oxohexyl]-4-oxohenicosanedioic acid is CCOCCOCCCC(=O)CC[C@H](CC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O.
What is the InChIKey of (2R)-2-[6-(2-ethoxyethoxy)-3-oxohexyl]-4-oxohenicosanedioic acid?
The InChIKey is MQLYXHCHCOOITD-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H56O8/c1-2-38-24-25-39-23-17-19-28(32)22-21-27(31(36)37)26-29(33)18-15-13-11-9-7-5-3-4-6-8-10-12-14-16-20-30(34)35/h27H,2-26H2,1H3,(H,34,35)(H,36,37)/t27-/m1/s1.
What are the key properties of (2R)-2-[6-(2-ethoxyethoxy)-3-oxohexyl]-4-oxohenicosanedioic acid?
(2R)-2-[6-(2-ethoxyethoxy)-3-oxohexyl]-4-oxohenicosanedioic acid has a molecular weight of 556.78 g/mol, XLogP of 7.16, 31 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[6-(2-ethoxyethoxy)-3-oxohexyl]-4-oxohenicosanedioic acid is sourced from PubChem (CID 158277924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).