2-(5-hydroxyheptyl)hexanedioic acid

C13H24O5 — CID 134209805

IUPAC2-(5-hydroxyheptyl)hexanedioic acid
SMILESCCC(O)CCCCC(CCCC(=O)O)C(=O)O
InChIInChI=1S/C13H24O5/c1-2-11(14)8-4-3-6-10(13(17)18)7-5-9-12(15)16/h10-11,14H,2-9H2,1H3,(H,15,16)(H,17,18)
InChIKeyCSAFYKSXSLIJQT-UHFFFAOYSA-N
MW260.33 g/mol
LogP2.27
Rot. Bonds11

About 2-(5-hydroxyheptyl)hexanedioic acid

2-(5-hydroxyheptyl)hexanedioic acid (PubChem CID 134209805) has the molecular formula C13H24O5 and a molecular weight of 260.33 g/mol. Its IUPAC name is 2-(5-hydroxyheptyl)hexanedioic acid.

Molecular Properties

Compound Name2-(5-hydroxyheptyl)hexanedioic acid
PubChem CID134209805
Molecular FormulaC13H24O5
Molecular Weight260.33 g/mol
Exact Mass260.16
IUPAC Name2-(5-hydroxyheptyl)hexanedioic acid
SMILESCCC(O)CCCCC(CCCC(=O)O)C(=O)O
InChIInChI=1S/C13H24O5/c1-2-11(14)8-4-3-6-10(13(17)18)7-5-9-12(15)16/h10-11,14H,2-9H2,1H3,(H,15,16)(H,17,18)
InChIKeyCSAFYKSXSLIJQT-UHFFFAOYSA-N
XLogP2.27
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5R)-5-hydroxyheptanoic acid
CID 14029725
15-hydroxyheptadecanoic acid
CID 14454507
27-hydroxynonacosanoic acid
CID 169277027
2-decylhexanedioic acid;2-octylhexanedioic acid
CID 87982352
2-(3-hydroxypentyl)pentanedioic acid
CID 134211777
2-ethylhexadecanedioic acid
CID 88785674
henicosane-1,11,21-tricarboxylic acid
CID 12632759
dodecanoic acid;2-hexyldodecanoic acid
CID 161039741
2-octyltetradecanedioic acid
CID 21327661
hexanedioic acid;2-octyldodecanoic acid
CID 175292744
2-(3-hydroxybutyl)hexanedioic acid
CID 134209851
hentriacontane-1,19,26-tricarboxylic acid
CID 174861570

Frequently Asked Questions

What is the IUPAC name of 2-(5-hydroxyheptyl)hexanedioic acid?
The IUPAC name of 2-(5-hydroxyheptyl)hexanedioic acid (CID 134209805) is 2-(5-hydroxyheptyl)hexanedioic acid.
What is the SMILES notation for 2-(5-hydroxyheptyl)hexanedioic acid?
The canonical SMILES for 2-(5-hydroxyheptyl)hexanedioic acid is CCC(O)CCCCC(CCCC(=O)O)C(=O)O.
What is the InChIKey of 2-(5-hydroxyheptyl)hexanedioic acid?
The InChIKey is CSAFYKSXSLIJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O5/c1-2-11(14)8-4-3-6-10(13(17)18)7-5-9-12(15)16/h10-11,14H,2-9H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-(5-hydroxyheptyl)hexanedioic acid?
2-(5-hydroxyheptyl)hexanedioic acid has a molecular weight of 260.33 g/mol, XLogP of 2.27, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-hydroxyheptyl)hexanedioic acid is sourced from PubChem (CID 134209805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).