3-hydroxy-2-(7-oxooctyl)pentanedioic acid

C13H22O6 — CID 172883532

IUPAC3-hydroxy-2-(7-oxooctyl)pentanedioic acid
SMILESCC(=O)CCCCCCC(C(=O)O)C(O)CC(=O)O
InChIInChI=1S/C13H22O6/c1-9(14)6-4-2-3-5-7-10(13(18)19)11(15)8-12(16)17/h10-11,15H,2-8H2,1H3,(H,16,17)(H,18,19)
InChIKeyYGBIPADMXMXGOW-UHFFFAOYSA-N
MW274.31 g/mol
LogP1.45
Rot. Bonds11

About 3-hydroxy-2-(7-oxooctyl)pentanedioic acid

3-hydroxy-2-(7-oxooctyl)pentanedioic acid (PubChem CID 172883532) has the molecular formula C13H22O6 and a molecular weight of 274.31 g/mol. Its IUPAC name is 3-hydroxy-2-(7-oxooctyl)pentanedioic acid.

Molecular Properties

Compound Name3-hydroxy-2-(7-oxooctyl)pentanedioic acid
PubChem CID172883532
Molecular FormulaC13H22O6
Molecular Weight274.31 g/mol
Exact Mass274.14
IUPAC Name3-hydroxy-2-(7-oxooctyl)pentanedioic acid
SMILESCC(=O)CCCCCCC(C(=O)O)C(O)CC(=O)O
InChIInChI=1S/C13H22O6/c1-9(14)6-4-2-3-5-7-10(13(18)19)11(15)8-12(16)17/h10-11,15H,2-8H2,1H3,(H,16,17)(H,18,19)
InChIKeyYGBIPADMXMXGOW-UHFFFAOYSA-N
XLogP1.45
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

18,18-dihydroxyoctadecan-2-one
CID 123837048
hexadecane-1,6,7,16-tetracarboxylic acid
CID 90941074
(3S)-2-ethyl-3-hydroxypentanedioic acid
CID 87322226
3-hydroxy-2-octyldodecanoic acid
CID 86181750
(2R,3S)-2-dodecyl-3-hydroxyhexadecanoic acid
CID 129320456
15,16,17-trihydroxyheptadecan-2-one
CID 54276574
docosane-2,21-dione
CID 537416
pentadecane-2,14-dione
CID 10966641
10,13-dihydroxynonadecan-2-one
CID 164804782
2-propan-2-ylheptadecanedioic acid;dihydrochloride
CID 89462936
18-methylnonadecan-2-one
CID 90921447
8-methylnonan-2-one
CID 528744

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(7-oxooctyl)pentanedioic acid?
The IUPAC name of 3-hydroxy-2-(7-oxooctyl)pentanedioic acid (CID 172883532) is 3-hydroxy-2-(7-oxooctyl)pentanedioic acid.
What is the SMILES notation for 3-hydroxy-2-(7-oxooctyl)pentanedioic acid?
The canonical SMILES for 3-hydroxy-2-(7-oxooctyl)pentanedioic acid is CC(=O)CCCCCCC(C(=O)O)C(O)CC(=O)O.
What is the InChIKey of 3-hydroxy-2-(7-oxooctyl)pentanedioic acid?
The InChIKey is YGBIPADMXMXGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O6/c1-9(14)6-4-2-3-5-7-10(13(18)19)11(15)8-12(16)17/h10-11,15H,2-8H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 3-hydroxy-2-(7-oxooctyl)pentanedioic acid?
3-hydroxy-2-(7-oxooctyl)pentanedioic acid has a molecular weight of 274.31 g/mol, XLogP of 1.45, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(7-oxooctyl)pentanedioic acid is sourced from PubChem (CID 172883532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).