1,4,7,10,13,16-hexaoxacyclooctadecane-2-carboxylic acid

C13H24O8 — CID 57123936

IUPAC1,4,7,10,13,16-hexaoxacyclooctadecane-2-carboxylic acid
SMILESO=C(O)C1COCCOCCOCCOCCOCCO1
InChIInChI=1S/C13H24O8/c14-13(15)12-11-20-8-7-18-4-3-16-1-2-17-5-6-19-9-10-21-12/h12H,1-11H2,(H,14,15)
InChIKeySKABUOMHCNVJPA-UHFFFAOYSA-N
MW308.33 g/mol
LogP-0.45
Rot. Bonds1

About 1,4,7,10,13,16-hexaoxacyclooctadecane-2-carboxylic acid

1,4,7,10,13,16-hexaoxacyclooctadecane-2-carboxylic acid (PubChem CID 57123936) has the molecular formula C13H24O8 and a molecular weight of 308.33 g/mol. Its IUPAC name is 1,4,7,10,13,16-hexaoxacyclooctadecane-2-carboxylic acid.

Molecular Properties

Compound Name1,4,7,10,13,16-hexaoxacyclooctadecane-2-carboxylic acid
PubChem CID57123936
Molecular FormulaC13H24O8
Molecular Weight308.33 g/mol
Exact Mass308.15
IUPAC Name1,4,7,10,13,16-hexaoxacyclooctadecane-2-carboxylic acid
SMILESO=C(O)C1COCCOCCOCCOCCOCCO1
InChIInChI=1S/C13H24O8/c14-13(15)12-11-20-8-7-18-4-3-16-1-2-17-5-6-19-9-10-21-12/h12H,1-11H2,(H,14,15)
InChIKeySKABUOMHCNVJPA-UHFFFAOYSA-N
XLogP-0.45
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 5-0.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

18-Crown-6 2,3,11,12-tetracarboxylic acid
CID 3082976
1,4-Dioxane-2-carboxylic acid
CID 5230755
Propanoic acid, 2-hydroxy-, 1,1',1''-(1,2,3-propanetriyl) ester, (2S,2'S,2''S)-
CID 76972798
1,4,7,10,13,16-Hexaoxacyclooctadecane-2,3,11,12-tetracarboxylic acid
CID 159580
1,1',1''-(1,2,3-Propanetriyl) tris(2-hydroxypropanoate)
CID 102429
2-(Carboxymethoxy)propanedioic acid
CID 39077
2,3-Dimethoxypropanoic acid
CID 11217278
Butanedioic acid, 2,2'-oxybis-
CID 23887
2,3-Diethoxy-propionic acid, ethyl ester
CID 568527
(-)-(18-Crown-6)-2,3,11,12-tetracarboxylic acid
CID 10181725
2,3-Dimethoxy-3-oxopropanoic acid
CID 15004075
4,7,10,13,16-Pentaoxanonadecane-1,19-dioic acid
CID 18374596

Frequently Asked Questions

What is the IUPAC name of 1,4,7,10,13,16-hexaoxacyclooctadecane-2-carboxylic acid?
The IUPAC name of 1,4,7,10,13,16-hexaoxacyclooctadecane-2-carboxylic acid (CID 57123936) is 1,4,7,10,13,16-hexaoxacyclooctadecane-2-carboxylic acid.
What is the SMILES notation for 1,4,7,10,13,16-hexaoxacyclooctadecane-2-carboxylic acid?
The canonical SMILES for 1,4,7,10,13,16-hexaoxacyclooctadecane-2-carboxylic acid is O=C(O)C1COCCOCCOCCOCCOCCO1.
What is the InChIKey of 1,4,7,10,13,16-hexaoxacyclooctadecane-2-carboxylic acid?
The InChIKey is SKABUOMHCNVJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O8/c14-13(15)12-11-20-8-7-18-4-3-16-1-2-17-5-6-19-9-10-21-12/h12H,1-11H2,(H,14,15).
What are the key properties of 1,4,7,10,13,16-hexaoxacyclooctadecane-2-carboxylic acid?
1,4,7,10,13,16-hexaoxacyclooctadecane-2-carboxylic acid has a molecular weight of 308.33 g/mol, XLogP of -0.45, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,7,10,13,16-hexaoxacyclooctadecane-2-carboxylic acid is sourced from PubChem (CID 57123936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).