hydroxymethyl 3-(2-hydroxyacetyl)oxypent-4-enoate

C8H12O6 — CID 59030105

IUPAChydroxymethyl 3-(2-hydroxyacetyl)oxypent-4-enoate
SMILESC=CC(CC(=O)OCO)OC(=O)CO
InChIInChI=1S/C8H12O6/c1-2-6(14-8(12)4-9)3-7(11)13-5-10/h2,6,9-10H,1,3-5H2
InChIKeyXXWMCFFQOAEHLN-UHFFFAOYSA-N
MW204.18 g/mol
LogP-1.04
Rot. Bonds6

About hydroxymethyl 3-(2-hydroxyacetyl)oxypent-4-enoate

hydroxymethyl 3-(2-hydroxyacetyl)oxypent-4-enoate (PubChem CID 59030105) has the molecular formula C8H12O6 and a molecular weight of 204.18 g/mol. Its IUPAC name is hydroxymethyl 3-(2-hydroxyacetyl)oxypent-4-enoate.

Molecular Properties

Compound Namehydroxymethyl 3-(2-hydroxyacetyl)oxypent-4-enoate
PubChem CID59030105
Molecular FormulaC8H12O6
Molecular Weight204.18 g/mol
Exact Mass204.06
IUPAC Namehydroxymethyl 3-(2-hydroxyacetyl)oxypent-4-enoate
SMILESC=CC(CC(=O)OCO)OC(=O)CO
InChIInChI=1S/C8H12O6/c1-2-6(14-8(12)4-9)3-7(11)13-5-10/h2,6,9-10H,1,3-5H2
InChIKeyXXWMCFFQOAEHLN-UHFFFAOYSA-N
XLogP-1.04
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 5-1.04
H-Bond Donors ≤ 52
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 hydroxymethyl 3-(2-hydroxyacetyl)oxypent-4-enoate?
The IUPAC name of hydroxymethyl 3-(2-hydroxyacetyl)oxypent-4-enoate (CID 59030105) is hydroxymethyl 3-(2-hydroxyacetyl)oxypent-4-enoate.
What is the SMILES notation for hydroxymethyl 3-(2-hydroxyacetyl)oxypent-4-enoate?
The canonical SMILES for hydroxymethyl 3-(2-hydroxyacetyl)oxypent-4-enoate is C=CC(CC(=O)OCO)OC(=O)CO.
What is the InChIKey of hydroxymethyl 3-(2-hydroxyacetyl)oxypent-4-enoate?
The InChIKey is XXWMCFFQOAEHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O6/c1-2-6(14-8(12)4-9)3-7(11)13-5-10/h2,6,9-10H,1,3-5H2.
What are the key properties of hydroxymethyl 3-(2-hydroxyacetyl)oxypent-4-enoate?
hydroxymethyl 3-(2-hydroxyacetyl)oxypent-4-enoate has a molecular weight of 204.18 g/mol, XLogP of -1.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxymethyl 3-(2-hydroxyacetyl)oxypent-4-enoate is sourced from PubChem (CID 59030105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).