10-(9-carboxynonanoyloxy)-10-oxodecanoic acid;ethane-1,2-diol

C22H40O9 — CID 175232366

IUPAC10-(9-carboxynonanoyloxy)-10-oxodecanoic acid;ethane-1,2-diol
SMILESO=C(O)CCCCCCCCC(=O)OC(=O)CCCCCCCCC(=O)O.OCCO
InChIInChI=1S/C20H34O7.C2H6O2/c21-17(22)13-9-5-1-3-7-11-15-19(25)27-20(26)16-12-8-4-2-6-10-14-18(23)24;3-1-2-4/h1-16H2,(H,21,22)(H,23,24);3-4H,1-2H2
InChIKeyCZAFKRWGAKACAO-UHFFFAOYSA-N
MW448.55 g/mol
LogP3.44
Rot. Bonds19

About 10-(9-carboxynonanoyloxy)-10-oxodecanoic acid;ethane-1,2-diol

10-(9-carboxynonanoyloxy)-10-oxodecanoic acid;ethane-1,2-diol (PubChem CID 175232366) has the molecular formula C22H40O9 and a molecular weight of 448.55 g/mol. Its IUPAC name is 10-(9-carboxynonanoyloxy)-10-oxodecanoic acid;ethane-1,2-diol.

Molecular Properties

Compound Name10-(9-carboxynonanoyloxy)-10-oxodecanoic acid;ethane-1,2-diol
PubChem CID175232366
Molecular FormulaC22H40O9
Molecular Weight448.55 g/mol
Exact Mass448.27
IUPAC Name10-(9-carboxynonanoyloxy)-10-oxodecanoic acid;ethane-1,2-diol
SMILESO=C(O)CCCCCCCCC(=O)OC(=O)CCCCCCCCC(=O)O.OCCO
InChIInChI=1S/C20H34O7.C2H6O2/c21-17(22)13-9-5-1-3-7-11-15-19(25)27-20(26)16-12-8-4-2-6-10-14-18(23)24;3-1-2-4/h1-16H2,(H,21,22)(H,23,24);3-4H,1-2H2
InChIKeyCZAFKRWGAKACAO-UHFFFAOYSA-N
XLogP3.44
TPSA158.43 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 53.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

8-[8-(7-carboxyheptanoyloxy)-8-oxooctanoyl]oxy-8-oxooctanoic acid
CID 87223442
30-[28-(29-carboxynonacosanoyloxy)-28-oxooctacosanoyl]oxy-30-oxotriacontanoic acid
CID 57255459
6-[8-(5-carboxypentanoyloxy)-8-oxooctanoyl]oxy-6-oxohexanoic acid
CID 87893152
8-(5-carboxypentanoyloxy)-8-oxooctanoic acid
CID 175284815
bis(6-[6-(5-carboxypentanoyloxy)-6-oxohexanoyl]oxy-6-oxohexanoic acid);hexanedioic acid
CID 135365156
bis(4-[8-(3-carboxypropanoyloxy)-8-oxooctanoyl]oxy-4-oxobutanoic acid);pentanedioic acid
CID 174936379
ethane-1,2-diol;heptanedioic acid
CID 130422873
9-[2-(8-carboxyoctanoyloxy)-2-oxoacetyl]oxy-9-oxononanoic acid
CID 175494360
8-dodecanoyloxy-8-oxooctanoic acid
CID 175147193
9-(2-aminoacetyl)oxy-9-oxononanoic acid
CID 174767814
9-decanoyloxy-9-oxononanoic acid
CID 170637743
ethane-1,2-diol;hexanedioic acid;hexane-1,6-diol
CID 174881937

Frequently Asked Questions

What is the IUPAC name of 10-(9-carboxynonanoyloxy)-10-oxodecanoic acid;ethane-1,2-diol?
The IUPAC name of 10-(9-carboxynonanoyloxy)-10-oxodecanoic acid;ethane-1,2-diol (CID 175232366) is 10-(9-carboxynonanoyloxy)-10-oxodecanoic acid;ethane-1,2-diol.
What is the SMILES notation for 10-(9-carboxynonanoyloxy)-10-oxodecanoic acid;ethane-1,2-diol?
The canonical SMILES for 10-(9-carboxynonanoyloxy)-10-oxodecanoic acid;ethane-1,2-diol is O=C(O)CCCCCCCCC(=O)OC(=O)CCCCCCCCC(=O)O.OCCO.
What is the InChIKey of 10-(9-carboxynonanoyloxy)-10-oxodecanoic acid;ethane-1,2-diol?
The InChIKey is CZAFKRWGAKACAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O7.C2H6O2/c21-17(22)13-9-5-1-3-7-11-15-19(25)27-20(26)16-12-8-4-2-6-10-14-18(23)24;3-1-2-4/h1-16H2,(H,21,22)(H,23,24);3-4H,1-2H2.
What are the key properties of 10-(9-carboxynonanoyloxy)-10-oxodecanoic acid;ethane-1,2-diol?
10-(9-carboxynonanoyloxy)-10-oxodecanoic acid;ethane-1,2-diol has a molecular weight of 448.55 g/mol, XLogP of 3.44, 19 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(9-carboxynonanoyloxy)-10-oxodecanoic acid;ethane-1,2-diol is sourced from PubChem (CID 175232366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).