2-hydroxy-2-[2-(4-hydroxyhepta-1,6-dien-4-yloxy)-2-oxoethyl]butanedioic acid

C13H18O8 — CID 87174996

IUPAC2-hydroxy-2-[2-(4-hydroxyhepta-1,6-dien-4-yloxy)-2-oxoethyl]butanedioic acid
SMILESC=CCC(O)(CC=C)OC(=O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C13H18O8/c1-3-5-13(20,6-4-2)21-10(16)8-12(19,11(17)18)7-9(14)15/h3-4,19-20H,1-2,5-8H2,(H,14,15)(H,17,18)
InChIKeyKGMLIKWJEGIVCD-UHFFFAOYSA-N
MW302.28 g/mol
LogP0.05
Rot. Bonds10

About 2-hydroxy-2-[2-(4-hydroxyhepta-1,6-dien-4-yloxy)-2-oxoethyl]butanedioic acid

2-hydroxy-2-[2-(4-hydroxyhepta-1,6-dien-4-yloxy)-2-oxoethyl]butanedioic acid (PubChem CID 87174996) has the molecular formula C13H18O8 and a molecular weight of 302.28 g/mol. Its IUPAC name is 2-hydroxy-2-[2-(4-hydroxyhepta-1,6-dien-4-yloxy)-2-oxoethyl]butanedioic acid.

Molecular Properties

Compound Name2-hydroxy-2-[2-(4-hydroxyhepta-1,6-dien-4-yloxy)-2-oxoethyl]butanedioic acid
PubChem CID87174996
Molecular FormulaC13H18O8
Molecular Weight302.28 g/mol
Exact Mass302.10
IUPAC Name2-hydroxy-2-[2-(4-hydroxyhepta-1,6-dien-4-yloxy)-2-oxoethyl]butanedioic acid
SMILESC=CCC(O)(CC=C)OC(=O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C13H18O8/c1-3-5-13(20,6-4-2)21-10(16)8-12(19,11(17)18)7-9(14)15/h3-4,19-20H,1-2,5-8H2,(H,14,15)(H,17,18)
InChIKeyKGMLIKWJEGIVCD-UHFFFAOYSA-N
XLogP0.05
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 50.05
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-hydroxy-2-[2-(4-hydroxyhepta-1,6-dien-4-yloxy)-2-oxoethyl]butanedioic acid?
The IUPAC name of 2-hydroxy-2-[2-(4-hydroxyhepta-1,6-dien-4-yloxy)-2-oxoethyl]butanedioic acid (CID 87174996) is 2-hydroxy-2-[2-(4-hydroxyhepta-1,6-dien-4-yloxy)-2-oxoethyl]butanedioic acid.
What is the SMILES notation for 2-hydroxy-2-[2-(4-hydroxyhepta-1,6-dien-4-yloxy)-2-oxoethyl]butanedioic acid?
The canonical SMILES for 2-hydroxy-2-[2-(4-hydroxyhepta-1,6-dien-4-yloxy)-2-oxoethyl]butanedioic acid is C=CCC(O)(CC=C)OC(=O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxy-2-[2-(4-hydroxyhepta-1,6-dien-4-yloxy)-2-oxoethyl]butanedioic acid?
The InChIKey is KGMLIKWJEGIVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O8/c1-3-5-13(20,6-4-2)21-10(16)8-12(19,11(17)18)7-9(14)15/h3-4,19-20H,1-2,5-8H2,(H,14,15)(H,17,18).
What are the key properties of 2-hydroxy-2-[2-(4-hydroxyhepta-1,6-dien-4-yloxy)-2-oxoethyl]butanedioic acid?
2-hydroxy-2-[2-(4-hydroxyhepta-1,6-dien-4-yloxy)-2-oxoethyl]butanedioic acid has a molecular weight of 302.28 g/mol, XLogP of 0.05, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-[2-(4-hydroxyhepta-1,6-dien-4-yloxy)-2-oxoethyl]butanedioic acid is sourced from PubChem (CID 87174996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).