2-(3-hydroxybutyl)hexanedioic acid

C10H18O5 — CID 134209851

IUPAC2-(3-hydroxybutyl)hexanedioic acid
SMILESCC(O)CCC(CCCC(=O)O)C(=O)O
InChIInChI=1S/C10H18O5/c1-7(11)5-6-8(10(14)15)3-2-4-9(12)13/h7-8,11H,2-6H2,1H3,(H,12,13)(H,14,15)
InChIKeyCLSSYKOXMQONFV-UHFFFAOYSA-N
MW218.25 g/mol
LogP1.10
Rot. Bonds8

About 2-(3-hydroxybutyl)hexanedioic acid

2-(3-hydroxybutyl)hexanedioic acid (PubChem CID 134209851) has the molecular formula C10H18O5 and a molecular weight of 218.25 g/mol. Its IUPAC name is 2-(3-hydroxybutyl)hexanedioic acid.

Molecular Properties

Compound Name2-(3-hydroxybutyl)hexanedioic acid
PubChem CID134209851
Molecular FormulaC10H18O5
Molecular Weight218.25 g/mol
Exact Mass218.12
IUPAC Name2-(3-hydroxybutyl)hexanedioic acid
SMILESCC(O)CCC(CCCC(=O)O)C(=O)O
InChIInChI=1S/C10H18O5/c1-7(11)5-6-8(10(14)15)3-2-4-9(12)13/h7-8,11H,2-6H2,1H3,(H,12,13)(H,14,15)
InChIKeyCLSSYKOXMQONFV-UHFFFAOYSA-N
XLogP1.10
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

hexanedioic acid;hexane-2,5-diol
CID 160536258
2-(5-hydroxyheptyl)hexanedioic acid
CID 134209805
2-(3-hydroxypropyl)hexanedioic acid
CID 22731110
henicosane-1,11,21-tricarboxylic acid
CID 12632759
2-decylhexanedioic acid;2-octylhexanedioic acid
CID 87982352
20-hydroxyhenicosanoic acid
CID 19591814
19-hydroxyicosanoic acid
CID 14535566
octane-1,3,6,8-tetracarboxylic acid
CID 89155877
2-(bromomethyl)hexanedioic acid
CID 18533041
2-decyldecanedioic acid
CID 154173290
2-octyltetradecanedioic acid
CID 21327661
hexanedioic acid;2-octyldodecanoic acid
CID 175292744

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxybutyl)hexanedioic acid?
The IUPAC name of 2-(3-hydroxybutyl)hexanedioic acid (CID 134209851) is 2-(3-hydroxybutyl)hexanedioic acid.
What is the SMILES notation for 2-(3-hydroxybutyl)hexanedioic acid?
The canonical SMILES for 2-(3-hydroxybutyl)hexanedioic acid is CC(O)CCC(CCCC(=O)O)C(=O)O.
What is the InChIKey of 2-(3-hydroxybutyl)hexanedioic acid?
The InChIKey is CLSSYKOXMQONFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O5/c1-7(11)5-6-8(10(14)15)3-2-4-9(12)13/h7-8,11H,2-6H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 2-(3-hydroxybutyl)hexanedioic acid?
2-(3-hydroxybutyl)hexanedioic acid has a molecular weight of 218.25 g/mol, XLogP of 1.10, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxybutyl)hexanedioic acid is sourced from PubChem (CID 134209851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).