2-[2-(7-fluoroheptoxy)-2-oxoethyl]-2-hydroxybutanedioic acid

C13H21FO7 — CID 162199838

IUPAC2-[2-(7-fluoroheptoxy)-2-oxoethyl]-2-hydroxybutanedioic acid
SMILESO=C(O)CC(O)(CC(=O)OCCCCCCCF)C(=O)O
InChIInChI=1S/C13H21FO7/c14-6-4-2-1-3-5-7-21-11(17)9-13(20,12(18)19)8-10(15)16/h20H,1-9H2,(H,15,16)(H,18,19)
InChIKeyGBVOIDXOUWZMSN-UHFFFAOYSA-N
MW308.30 g/mol
LogP1.13
Rot. Bonds12

About 2-[2-(7-fluoroheptoxy)-2-oxoethyl]-2-hydroxybutanedioic acid

2-[2-(7-fluoroheptoxy)-2-oxoethyl]-2-hydroxybutanedioic acid (PubChem CID 162199838) has the molecular formula C13H21FO7 and a molecular weight of 308.30 g/mol. Its IUPAC name is 2-[2-(7-fluoroheptoxy)-2-oxoethyl]-2-hydroxybutanedioic acid.

Molecular Properties

Compound Name2-[2-(7-fluoroheptoxy)-2-oxoethyl]-2-hydroxybutanedioic acid
PubChem CID162199838
Molecular FormulaC13H21FO7
Molecular Weight308.30 g/mol
Exact Mass308.13
IUPAC Name2-[2-(7-fluoroheptoxy)-2-oxoethyl]-2-hydroxybutanedioic acid
SMILESO=C(O)CC(O)(CC(=O)OCCCCCCCF)C(=O)O
InChIInChI=1S/C13H21FO7/c14-6-4-2-1-3-5-7-21-11(17)9-13(20,12(18)19)8-10(15)16/h20H,1-9H2,(H,15,16)(H,18,19)
InChIKeyGBVOIDXOUWZMSN-UHFFFAOYSA-N
XLogP1.13
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[8-(3,4-dicarboxy-3-hydroxybutanoyl)oxyoctoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
CID 87104965
2-[2-[4-(3,4-dicarboxy-3-hydroxybutanoyl)oxybutoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
CID 87105264
2-(2-hexacosoxy-2-oxoethyl)-2-hydroxybutanedioic acid
CID 175138993
2-hydroxy-2-(2-oxo-2-tetracosoxyethyl)butanedioic acid
CID 175141883
2-hydroxy-2-[2-(4-hydroxybutoxy)-2-oxoethyl]butanedioic acid
CID 87726394
2-hydroxy-2-[2-oxo-2-(7-oxooctoxy)ethyl]butanedioic acid
CID 139710247
2-hydroxy-2-[2-(3-hydroxypropoxy)-2-oxoethyl]butanedioic acid
CID 54268654
potassium;hydride;2-hydroxy-2-(2-oxo-2-tetracosoxyethyl)butanedioic acid
CID 175141882
2-hydroxy-2-[2-(7-methyloctoxy)-2-oxoethyl]butanedioic acid
CID 91461249
dioctyl butanedioate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 175125683
2-[2-(6-butyldecoxy)-2-oxoethyl]-2-hydroxybutanedioic acid
CID 167434714
2-[2-(20,21-dihydroxy-19-oxohenicosoxy)-2-oxoethyl]-2-hydroxybutanedioic acid
CID 141246205

Frequently Asked Questions

What is the IUPAC name of 2-[2-(7-fluoroheptoxy)-2-oxoethyl]-2-hydroxybutanedioic acid?
The IUPAC name of 2-[2-(7-fluoroheptoxy)-2-oxoethyl]-2-hydroxybutanedioic acid (CID 162199838) is 2-[2-(7-fluoroheptoxy)-2-oxoethyl]-2-hydroxybutanedioic acid.
What is the SMILES notation for 2-[2-(7-fluoroheptoxy)-2-oxoethyl]-2-hydroxybutanedioic acid?
The canonical SMILES for 2-[2-(7-fluoroheptoxy)-2-oxoethyl]-2-hydroxybutanedioic acid is O=C(O)CC(O)(CC(=O)OCCCCCCCF)C(=O)O.
What is the InChIKey of 2-[2-(7-fluoroheptoxy)-2-oxoethyl]-2-hydroxybutanedioic acid?
The InChIKey is GBVOIDXOUWZMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FO7/c14-6-4-2-1-3-5-7-21-11(17)9-13(20,12(18)19)8-10(15)16/h20H,1-9H2,(H,15,16)(H,18,19).
What are the key properties of 2-[2-(7-fluoroheptoxy)-2-oxoethyl]-2-hydroxybutanedioic acid?
2-[2-(7-fluoroheptoxy)-2-oxoethyl]-2-hydroxybutanedioic acid has a molecular weight of 308.30 g/mol, XLogP of 1.13, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(7-fluoroheptoxy)-2-oxoethyl]-2-hydroxybutanedioic acid is sourced from PubChem (CID 162199838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).