3-(hydroxymethyl)-2,2-dimethoxy-4-oxo-3-propanoyloxypentanoic acid

C11H18O8 — CID 57270869

IUPAC3-(hydroxymethyl)-2,2-dimethoxy-4-oxo-3-propanoyloxypentanoic acid
SMILESCCC(=O)OC(CO)(C(C)=O)C(OC)(OC)C(=O)O
InChIInChI=1S/C11H18O8/c1-5-8(14)19-10(6-12,7(2)13)11(17-3,18-4)9(15)16/h12H,5-6H2,1-4H3,(H,15,16)
InChIKeyRXNFWKAEKYSYKH-UHFFFAOYSA-N
MW278.26 g/mol
LogP-0.67
Rot. Bonds8

About 3-(hydroxymethyl)-2,2-dimethoxy-4-oxo-3-propanoyloxypentanoic acid

3-(hydroxymethyl)-2,2-dimethoxy-4-oxo-3-propanoyloxypentanoic acid (PubChem CID 57270869) has the molecular formula C11H18O8 and a molecular weight of 278.26 g/mol. Its IUPAC name is 3-(hydroxymethyl)-2,2-dimethoxy-4-oxo-3-propanoyloxypentanoic acid.

Molecular Properties

Compound Name3-(hydroxymethyl)-2,2-dimethoxy-4-oxo-3-propanoyloxypentanoic acid
PubChem CID57270869
Molecular FormulaC11H18O8
Molecular Weight278.26 g/mol
Exact Mass278.10
IUPAC Name3-(hydroxymethyl)-2,2-dimethoxy-4-oxo-3-propanoyloxypentanoic acid
SMILESCCC(=O)OC(CO)(C(C)=O)C(OC)(OC)C(=O)O
InChIInChI=1S/C11H18O8/c1-5-8(14)19-10(6-12,7(2)13)11(17-3,18-4)9(15)16/h12H,5-6H2,1-4H3,(H,15,16)
InChIKeyRXNFWKAEKYSYKH-UHFFFAOYSA-N
XLogP-0.67
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 5-0.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1,5-Dibutyl methyl hydroxycitrate
CID 9974117
2-(2-Hydroxypropanoyloxy)propane-1,2,3-tricarboxylic acid
CID 17990296
2-Ethoxy-2-ethylbutanedioic acid
CID 21221933
Acetyl diethyl citrate
CID 21480291
2-(3-Carboxy-2-hydroxypropanoyl)oxypropane-1,2,3-tricarboxylic acid
CID 22044544
2-(2-Oxopropoxy)propane-1,2,3-tricarboxylic acid
CID 56985859
2-Butoxypropane-1,2,3-tricarboxylic acid
CID 57096620
2-(1-Hydroxyethoxy)propane-1,2,3-tricarboxylic acid
CID 57184709
4-Ethoxy-2-hydroxy-2-(1-hydroxyethyl)-4-oxobutanoic acid
CID 87983795
Tris(2-hydroxypropyl)-2-hydroxypropane-1,2,3-tricarboxylate
CID 129851549
(2R,3S)-2-[(2R,3S)-3-carboxy-2-hydroxy-4-methylpentanoyl]oxy-3-propan-2-ylbutanedioic acid
CID 90779230
2-(3-Carboxy-2-hydroxy-4-methylpentanoyl)oxy-3-propan-2-ylbutanedioic acid
CID 90925465

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-2,2-dimethoxy-4-oxo-3-propanoyloxypentanoic acid?
The IUPAC name of 3-(hydroxymethyl)-2,2-dimethoxy-4-oxo-3-propanoyloxypentanoic acid (CID 57270869) is 3-(hydroxymethyl)-2,2-dimethoxy-4-oxo-3-propanoyloxypentanoic acid.
What is the SMILES notation for 3-(hydroxymethyl)-2,2-dimethoxy-4-oxo-3-propanoyloxypentanoic acid?
The canonical SMILES for 3-(hydroxymethyl)-2,2-dimethoxy-4-oxo-3-propanoyloxypentanoic acid is CCC(=O)OC(CO)(C(C)=O)C(OC)(OC)C(=O)O.
What is the InChIKey of 3-(hydroxymethyl)-2,2-dimethoxy-4-oxo-3-propanoyloxypentanoic acid?
The InChIKey is RXNFWKAEKYSYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O8/c1-5-8(14)19-10(6-12,7(2)13)11(17-3,18-4)9(15)16/h12H,5-6H2,1-4H3,(H,15,16).
What are the key properties of 3-(hydroxymethyl)-2,2-dimethoxy-4-oxo-3-propanoyloxypentanoic acid?
3-(hydroxymethyl)-2,2-dimethoxy-4-oxo-3-propanoyloxypentanoic acid has a molecular weight of 278.26 g/mol, XLogP of -0.67, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-2,2-dimethoxy-4-oxo-3-propanoyloxypentanoic acid is sourced from PubChem (CID 57270869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).