2-[2-[2-[1-(1-carboxynonoxy)decan-2-yloxy]ethoxy]decoxy]decanoic acid

C42H82O8 — CID 10010065

IUPAC2-[2-[2-[1-(1-carboxynonoxy)decan-2-yloxy]ethoxy]decoxy]decanoic acid
SMILESCCCCCCCCC(COC(CCCCCCCC)C(=O)O)OCCOC(CCCCCCCC)COC(CCCCCCCC)C(=O)O
InChIInChI=1S/C42H82O8/c1-5-9-13-17-21-25-29-37(35-49-39(41(43)44)31-27-23-19-15-11-7-3)47-33-34-48-38(30-26-22-18-14-10-6-2)36-50-40(42(45)46)32-28-24-20-16-12-8-4/h37-40H,5-36H2,1-4H3,(H,43,44)(H,45,46)
InChIKeyZSSJEKCBFJICLL-UHFFFAOYSA-N
MW715.11 g/mol
LogP11.70
Rot. Bonds41

About 2-[2-[2-[1-(1-carboxynonoxy)decan-2-yloxy]ethoxy]decoxy]decanoic acid

2-[2-[2-[1-(1-carboxynonoxy)decan-2-yloxy]ethoxy]decoxy]decanoic acid (PubChem CID 10010065) has the molecular formula C42H82O8 and a molecular weight of 715.11 g/mol. Its IUPAC name is 2-[2-[2-[1-(1-carboxynonoxy)decan-2-yloxy]ethoxy]decoxy]decanoic acid.

Molecular Properties

Compound Name2-[2-[2-[1-(1-carboxynonoxy)decan-2-yloxy]ethoxy]decoxy]decanoic acid
PubChem CID10010065
Molecular FormulaC42H82O8
Molecular Weight715.11 g/mol
Exact Mass714.60
IUPAC Name2-[2-[2-[1-(1-carboxynonoxy)decan-2-yloxy]ethoxy]decoxy]decanoic acid
SMILESCCCCCCCCC(COC(CCCCCCCC)C(=O)O)OCCOC(CCCCCCCC)COC(CCCCCCCC)C(=O)O
InChIInChI=1S/C42H82O8/c1-5-9-13-17-21-25-29-37(35-49-39(41(43)44)31-27-23-19-15-11-7-3)47-33-34-48-38(30-26-22-18-14-10-6-2)36-50-40(42(45)46)32-28-24-20-16-12-8-4/h37-40H,5-36H2,1-4H3,(H,43,44)(H,45,46)
InChIKeyZSSJEKCBFJICLL-UHFFFAOYSA-N
XLogP11.70
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds41
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.11
LogP ≤ 511.70
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

2-[2-[2-[1-(1-carboxypentoxy)hexan-2-yloxy]ethoxy]hexoxy]hexanoic acid
CID 10413292
2-decoxydecanoic acid
CID 152638766
2-ethoxyicosanoic acid
CID 86106777
methyl 2-[2-[2-[1-(1-methoxy-1-oxohexan-2-yl)oxyhexan-2-yloxy]ethoxy]hexoxy]hexanoate
CID 10459283
2-(2-bromo-3-oxopropoxy)octanoic acid
CID 87701125
2-methoxypentacosanoic acid
CID 10476799
2-methoxyhexadecanoic acid
CID 656825
2-methoxytetracosanoic acid
CID 10453501
12-hydroxy-2-(2-hydroxyethoxy)octadecanoic acid
CID 175760770
2-(3-nonoxypropoxy)hexanoic acid
CID 175887191
2-(2-ethoxyethoxy)heptyl hydrogen carbonate
CID 139923312
bis[2-(2-ethoxyethoxy)octyl] carbonate
CID 87841193

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[1-(1-carboxynonoxy)decan-2-yloxy]ethoxy]decoxy]decanoic acid?
The IUPAC name of 2-[2-[2-[1-(1-carboxynonoxy)decan-2-yloxy]ethoxy]decoxy]decanoic acid (CID 10010065) is 2-[2-[2-[1-(1-carboxynonoxy)decan-2-yloxy]ethoxy]decoxy]decanoic acid.
What is the SMILES notation for 2-[2-[2-[1-(1-carboxynonoxy)decan-2-yloxy]ethoxy]decoxy]decanoic acid?
The canonical SMILES for 2-[2-[2-[1-(1-carboxynonoxy)decan-2-yloxy]ethoxy]decoxy]decanoic acid is CCCCCCCCC(COC(CCCCCCCC)C(=O)O)OCCOC(CCCCCCCC)COC(CCCCCCCC)C(=O)O.
What is the InChIKey of 2-[2-[2-[1-(1-carboxynonoxy)decan-2-yloxy]ethoxy]decoxy]decanoic acid?
The InChIKey is ZSSJEKCBFJICLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H82O8/c1-5-9-13-17-21-25-29-37(35-49-39(41(43)44)31-27-23-19-15-11-7-3)47-33-34-48-38(30-26-22-18-14-10-6-2)36-50-40(42(45)46)32-28-24-20-16-12-8-4/h37-40H,5-36H2,1-4H3,(H,43,44)(H,45,46).
What are the key properties of 2-[2-[2-[1-(1-carboxynonoxy)decan-2-yloxy]ethoxy]decoxy]decanoic acid?
2-[2-[2-[1-(1-carboxynonoxy)decan-2-yloxy]ethoxy]decoxy]decanoic acid has a molecular weight of 715.11 g/mol, XLogP of 11.70, 41 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[1-(1-carboxynonoxy)decan-2-yloxy]ethoxy]decoxy]decanoic acid is sourced from PubChem (CID 10010065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).