2-ethoxycarbonyl-2-ethyl-8-hydroxyoctanoic acid

C13H24O5 — CID 107708130

IUPAC2-ethoxycarbonyl-2-ethyl-8-hydroxyoctanoic acid
SMILESCCOC(=O)C(CC)(CCCCCCO)C(=O)O
InChIInChI=1S/C13H24O5/c1-3-13(11(15)16,12(17)18-4-2)9-7-5-6-8-10-14/h14H,3-10H2,1-2H3,(H,15,16)
InChIKeyBRTRYTUYVPZTEO-UHFFFAOYSA-N
MW260.33 g/mol
LogP1.97
Rot. Bonds10

About 2-ethoxycarbonyl-2-ethyl-8-hydroxyoctanoic acid

2-ethoxycarbonyl-2-ethyl-8-hydroxyoctanoic acid (PubChem CID 107708130) has the molecular formula C13H24O5 and a molecular weight of 260.33 g/mol. Its IUPAC name is 2-ethoxycarbonyl-2-ethyl-8-hydroxyoctanoic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-2-ethyl-8-hydroxyoctanoic acid
PubChem CID107708130
Molecular FormulaC13H24O5
Molecular Weight260.33 g/mol
Exact Mass260.16
IUPAC Name2-ethoxycarbonyl-2-ethyl-8-hydroxyoctanoic acid
SMILESCCOC(=O)C(CC)(CCCCCCO)C(=O)O
InChIInChI=1S/C13H24O5/c1-3-13(11(15)16,12(17)18-4-2)9-7-5-6-8-10-14/h14H,3-10H2,1-2H3,(H,15,16)
InChIKeyBRTRYTUYVPZTEO-UHFFFAOYSA-N
XLogP1.97
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxycarbonyl-6-hydroxy-2-propylhexanoic acid
CID 103974178
2-ethoxycarbonyl-2-ethyl-6-methylheptanoic acid
CID 103974556
diethyl 2-(3-hydroxypropyl)-2-propylpropanedioate
CID 103972820
diethyl 2-(5-hydroxypentyl)-2-(2-methylpropyl)propanedioate
CID 103972788
2,2-bis(7-ethoxy-6,6-dimethyl-7-oxoheptyl)propanedioic acid
CID 162400182
ethyl 2,2-difluoro-12-hydroxydodecanoate
CID 15076440
tetraethyl pentadecane-4,4,10,10-tetracarboxylate
CID 134314067
ethyl 6-hydroxy-2,2-dimethylhexanoate
CID 57424988
diethyl 2-ethyl-2-(4-methoxybutyl)propanedioate
CID 104651057
diethyl 2-ethyl-2-(4,4,4-trifluorobutyl)propanedioate
CID 103973022
2-ethoxycarbonyl-2-ethyl-4-(2-methylpropoxy)butanoic acid
CID 106460140
diethyl 2-(4-hydroxybutyl)-2-propan-2-ylpropanedioate
CID 103972941

Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-2-ethyl-8-hydroxyoctanoic acid?
The IUPAC name of 2-ethoxycarbonyl-2-ethyl-8-hydroxyoctanoic acid (CID 107708130) is 2-ethoxycarbonyl-2-ethyl-8-hydroxyoctanoic acid.
What is the SMILES notation for 2-ethoxycarbonyl-2-ethyl-8-hydroxyoctanoic acid?
The canonical SMILES for 2-ethoxycarbonyl-2-ethyl-8-hydroxyoctanoic acid is CCOC(=O)C(CC)(CCCCCCO)C(=O)O.
What is the InChIKey of 2-ethoxycarbonyl-2-ethyl-8-hydroxyoctanoic acid?
The InChIKey is BRTRYTUYVPZTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O5/c1-3-13(11(15)16,12(17)18-4-2)9-7-5-6-8-10-14/h14H,3-10H2,1-2H3,(H,15,16).
What are the key properties of 2-ethoxycarbonyl-2-ethyl-8-hydroxyoctanoic acid?
2-ethoxycarbonyl-2-ethyl-8-hydroxyoctanoic acid has a molecular weight of 260.33 g/mol, XLogP of 1.97, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-2-ethyl-8-hydroxyoctanoic acid is sourced from PubChem (CID 107708130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).