2-[2,3-dihydroxy-1-[(E)-2-methylpent-2-enoxy]propoxy]-3-hydroxypropanoic acid

C12H22O7 — CID 89066646

IUPAC2-[2,3-dihydroxy-1-[(E)-2-methylpent-2-enoxy]propoxy]-3-hydroxypropanoic acid
SMILESCC/C=C(\C)COC(OC(CO)C(=O)O)C(O)CO
InChIInChI=1S/C12H22O7/c1-3-4-8(2)7-18-12(9(15)5-13)19-10(6-14)11(16)17/h4,9-10,12-15H,3,5-7H2,1-2H3,(H,16,17)/b8-4+
InChIKeyQRNJQVNWGFAZSX-XBXARRHUSA-N
MW278.30 g/mol
LogP-0.50
Rot. Bonds10

About 2-[2,3-dihydroxy-1-[(E)-2-methylpent-2-enoxy]propoxy]-3-hydroxypropanoic acid

2-[2,3-dihydroxy-1-[(E)-2-methylpent-2-enoxy]propoxy]-3-hydroxypropanoic acid (PubChem CID 89066646) has the molecular formula C12H22O7 and a molecular weight of 278.30 g/mol. Its IUPAC name is 2-[2,3-dihydroxy-1-[(E)-2-methylpent-2-enoxy]propoxy]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[2,3-dihydroxy-1-[(E)-2-methylpent-2-enoxy]propoxy]-3-hydroxypropanoic acid
PubChem CID89066646
Molecular FormulaC12H22O7
Molecular Weight278.30 g/mol
Exact Mass278.14
IUPAC Name2-[2,3-dihydroxy-1-[(E)-2-methylpent-2-enoxy]propoxy]-3-hydroxypropanoic acid
SMILESCC/C=C(\C)COC(OC(CO)C(=O)O)C(O)CO
InChIInChI=1S/C12H22O7/c1-3-4-8(2)7-18-12(9(15)5-13)19-10(6-14)11(16)17/h4,9-10,12-15H,3,5-7H2,1-2H3,(H,16,17)/b8-4+
InChIKeyQRNJQVNWGFAZSX-XBXARRHUSA-N
XLogP-0.50
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 5-0.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dihydroxy-1-[(E)-2-methylpent-2-enoxy]propoxy]-3-hydroxypropanoic acid?
The IUPAC name of 2-[2,3-dihydroxy-1-[(E)-2-methylpent-2-enoxy]propoxy]-3-hydroxypropanoic acid (CID 89066646) is 2-[2,3-dihydroxy-1-[(E)-2-methylpent-2-enoxy]propoxy]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[2,3-dihydroxy-1-[(E)-2-methylpent-2-enoxy]propoxy]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[2,3-dihydroxy-1-[(E)-2-methylpent-2-enoxy]propoxy]-3-hydroxypropanoic acid is CC/C=C(\C)COC(OC(CO)C(=O)O)C(O)CO.
What is the InChIKey of 2-[2,3-dihydroxy-1-[(E)-2-methylpent-2-enoxy]propoxy]-3-hydroxypropanoic acid?
The InChIKey is QRNJQVNWGFAZSX-XBXARRHUSA-N. The full InChI is InChI=1S/C12H22O7/c1-3-4-8(2)7-18-12(9(15)5-13)19-10(6-14)11(16)17/h4,9-10,12-15H,3,5-7H2,1-2H3,(H,16,17)/b8-4+.
What are the key properties of 2-[2,3-dihydroxy-1-[(E)-2-methylpent-2-enoxy]propoxy]-3-hydroxypropanoic acid?
2-[2,3-dihydroxy-1-[(E)-2-methylpent-2-enoxy]propoxy]-3-hydroxypropanoic acid has a molecular weight of 278.30 g/mol, XLogP of -0.50, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-dihydroxy-1-[(E)-2-methylpent-2-enoxy]propoxy]-3-hydroxypropanoic acid is sourced from PubChem (CID 89066646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).