2,2-bis(4-hydroxyoctyl)propanedioic acid

C19H36O6 — CID 146624626

IUPAC2,2-bis(4-hydroxyoctyl)propanedioic acid
SMILESCCCCC(O)CCCC(CCCC(O)CCCC)(C(=O)O)C(=O)O
InChIInChI=1S/C19H36O6/c1-3-5-9-15(20)11-7-13-19(17(22)23,18(24)25)14-8-12-16(21)10-6-4-2/h15-16,20-21H,3-14H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyZXFQTBYJUDJEJF-UHFFFAOYSA-N
MW360.49 g/mol
LogP3.58
Rot. Bonds16

About 2,2-bis(4-hydroxyoctyl)propanedioic acid

2,2-bis(4-hydroxyoctyl)propanedioic acid (PubChem CID 146624626) has the molecular formula C19H36O6 and a molecular weight of 360.49 g/mol. Its IUPAC name is 2,2-bis(4-hydroxyoctyl)propanedioic acid.

Molecular Properties

Compound Name2,2-bis(4-hydroxyoctyl)propanedioic acid
PubChem CID146624626
Molecular FormulaC19H36O6
Molecular Weight360.49 g/mol
Exact Mass360.25
IUPAC Name2,2-bis(4-hydroxyoctyl)propanedioic acid
SMILESCCCCC(O)CCCC(CCCC(O)CCCC)(C(=O)O)C(=O)O
InChIInChI=1S/C19H36O6/c1-3-5-9-15(20)11-7-13-19(17(22)23,18(24)25)14-8-12-16(21)10-6-4-2/h15-16,20-21H,3-14H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyZXFQTBYJUDJEJF-UHFFFAOYSA-N
XLogP3.58
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;nonan-5-ol
CID 53445479
calcium;2-dodecyl-2-heptylpropanedioic acid;hydride
CID 174968518
2-(10-hydroxyhexadecyl)-2-octadecylicosanoic acid
CID 175431331
12-hydroxyheptadecane-1,1,1-tricarboxylic acid
CID 57104312
4-hydroxyoctanoic acid
CID 159216758
magnesium;2-decyl-2-dodecylpropanedioic acid;hydride
CID 174968666
barium(2+);2-dodecyl-2-hexylpropanedioic acid;hydride
CID 174968898
CID 172776718
CID 172776718
7-hydroxy-2,2-dimethyltridecanoic acid
CID 59660145
21-hydroxypentacosanoic acid
CID 169277058
18,21-dihydroxytriacontanoic acid
CID 169277047
tridecane-1,3,3-tricarboxylic acid
CID 154094669

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(4-hydroxyoctyl)propanedioic acid?
The IUPAC name of 2,2-bis(4-hydroxyoctyl)propanedioic acid (CID 146624626) is 2,2-bis(4-hydroxyoctyl)propanedioic acid.
What is the SMILES notation for 2,2-bis(4-hydroxyoctyl)propanedioic acid?
The canonical SMILES for 2,2-bis(4-hydroxyoctyl)propanedioic acid is CCCCC(O)CCCC(CCCC(O)CCCC)(C(=O)O)C(=O)O.
What is the InChIKey of 2,2-bis(4-hydroxyoctyl)propanedioic acid?
The InChIKey is ZXFQTBYJUDJEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O6/c1-3-5-9-15(20)11-7-13-19(17(22)23,18(24)25)14-8-12-16(21)10-6-4-2/h15-16,20-21H,3-14H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 2,2-bis(4-hydroxyoctyl)propanedioic acid?
2,2-bis(4-hydroxyoctyl)propanedioic acid has a molecular weight of 360.49 g/mol, XLogP of 3.58, 16 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(4-hydroxyoctyl)propanedioic acid is sourced from PubChem (CID 146624626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).