4,4-dihydroxy-5-oxo-5-propoxypentanoic acid

C8H14O6 — CID 54104484

IUPAC4,4-dihydroxy-5-oxo-5-propoxypentanoic acid
SMILESCCCOC(=O)C(O)(O)CCC(=O)O
InChIInChI=1S/C8H14O6/c1-2-5-14-7(11)8(12,13)4-3-6(9)10/h12-13H,2-5H2,1H3,(H,9,10)
InChIKeyNCTYTSNHXLRLNZ-UHFFFAOYSA-N
MW206.19 g/mol
LogP-0.51
Rot. Bonds6

About 4,4-dihydroxy-5-oxo-5-propoxypentanoic acid

4,4-dihydroxy-5-oxo-5-propoxypentanoic acid (PubChem CID 54104484) has the molecular formula C8H14O6 and a molecular weight of 206.19 g/mol. Its IUPAC name is 4,4-dihydroxy-5-oxo-5-propoxypentanoic acid.

Molecular Properties

Compound Name4,4-dihydroxy-5-oxo-5-propoxypentanoic acid
PubChem CID54104484
Molecular FormulaC8H14O6
Molecular Weight206.19 g/mol
Exact Mass206.08
IUPAC Name4,4-dihydroxy-5-oxo-5-propoxypentanoic acid
SMILESCCCOC(=O)C(O)(O)CCC(=O)O
InChIInChI=1S/C8H14O6/c1-2-5-14-7(11)8(12,13)4-3-6(9)10/h12-13H,2-5H2,1H3,(H,9,10)
InChIKeyNCTYTSNHXLRLNZ-UHFFFAOYSA-N
XLogP-0.51
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.19
LogP ≤ 5-0.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

azane;propyl 2,2-dipropylpentanoate
CID 87112478
5,5-dihydroxy-6-(3-methylpentoxy)-6-oxohexanoic acid
CID 87831098
4-ethyl-4-hydroxyhexanoic acid
CID 18462839
propyl 2,2-difluorobutanoate
CID 88537819
4-[2-(2,2-dimethylpentanoyloxy)ethoxy]-4-oxobutanoic acid
CID 122578414
propyl 2-amino-2-methylpropanoate;hydrochloride
CID 134284248
2-hydroxy-4-oxo-2-(2-oxo-2-propoxyethyl)-4-propoxybutanoic acid
CID 57202719
4,7,10-trioxo-10-propoxydecanoic acid
CID 171812986
1-O-ethyl 3-O-propyl 2,2-dipropylpropanedioate
CID 166951365
dipropyl 2-(3-methylbutyl)-2-propan-2-ylpropanedioate
CID 23073622
9-(2-hydroxyethyl)-9-octoxycarbonylheptadecanoic acid
CID 173373289
propyl (2S)-2-amino-2-methylbutanoate
CID 92977098

Frequently Asked Questions

What is the IUPAC name of 4,4-dihydroxy-5-oxo-5-propoxypentanoic acid?
The IUPAC name of 4,4-dihydroxy-5-oxo-5-propoxypentanoic acid (CID 54104484) is 4,4-dihydroxy-5-oxo-5-propoxypentanoic acid.
What is the SMILES notation for 4,4-dihydroxy-5-oxo-5-propoxypentanoic acid?
The canonical SMILES for 4,4-dihydroxy-5-oxo-5-propoxypentanoic acid is CCCOC(=O)C(O)(O)CCC(=O)O.
What is the InChIKey of 4,4-dihydroxy-5-oxo-5-propoxypentanoic acid?
The InChIKey is NCTYTSNHXLRLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O6/c1-2-5-14-7(11)8(12,13)4-3-6(9)10/h12-13H,2-5H2,1H3,(H,9,10).
What are the key properties of 4,4-dihydroxy-5-oxo-5-propoxypentanoic acid?
4,4-dihydroxy-5-oxo-5-propoxypentanoic acid has a molecular weight of 206.19 g/mol, XLogP of -0.51, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dihydroxy-5-oxo-5-propoxypentanoic acid is sourced from PubChem (CID 54104484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).