2,4,6-trihydroxy-4-(prop-2-enoyloxymethyl)heptanedioic acid

C11H16O9 — CID 123938018

IUPAC2,4,6-trihydroxy-4-(prop-2-enoyloxymethyl)heptanedioic acid
SMILESC=CC(=O)OCC(O)(CC(O)C(=O)O)CC(O)C(=O)O
InChIInChI=1S/C11H16O9/c1-2-8(14)20-5-11(19,3-6(12)9(15)16)4-7(13)10(17)18/h2,6-7,12-13,19H,1,3-5H2,(H,15,16)(H,17,18)
InChIKeyKLYBRFSTBHIHKS-UHFFFAOYSA-N
MW292.24 g/mol
LogP-1.88
Rot. Bonds9

About 2,4,6-trihydroxy-4-(prop-2-enoyloxymethyl)heptanedioic acid

2,4,6-trihydroxy-4-(prop-2-enoyloxymethyl)heptanedioic acid (PubChem CID 123938018) has the molecular formula C11H16O9 and a molecular weight of 292.24 g/mol. Its IUPAC name is 2,4,6-trihydroxy-4-(prop-2-enoyloxymethyl)heptanedioic acid.

Molecular Properties

Compound Name2,4,6-trihydroxy-4-(prop-2-enoyloxymethyl)heptanedioic acid
PubChem CID123938018
Molecular FormulaC11H16O9
Molecular Weight292.24 g/mol
Exact Mass292.08
IUPAC Name2,4,6-trihydroxy-4-(prop-2-enoyloxymethyl)heptanedioic acid
SMILESC=CC(=O)OCC(O)(CC(O)C(=O)O)CC(O)C(=O)O
InChIInChI=1S/C11H16O9/c1-2-8(14)20-5-11(19,3-6(12)9(15)16)4-7(13)10(17)18/h2,6-7,12-13,19H,1,3-5H2,(H,15,16)(H,17,18)
InChIKeyKLYBRFSTBHIHKS-UHFFFAOYSA-N
XLogP-1.88
TPSA161.59 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.24
LogP ≤ 5-1.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-trihydroxy-4-(prop-2-enoyloxymethyl)heptanedioic acid?
The IUPAC name of 2,4,6-trihydroxy-4-(prop-2-enoyloxymethyl)heptanedioic acid (CID 123938018) is 2,4,6-trihydroxy-4-(prop-2-enoyloxymethyl)heptanedioic acid.
What is the SMILES notation for 2,4,6-trihydroxy-4-(prop-2-enoyloxymethyl)heptanedioic acid?
The canonical SMILES for 2,4,6-trihydroxy-4-(prop-2-enoyloxymethyl)heptanedioic acid is C=CC(=O)OCC(O)(CC(O)C(=O)O)CC(O)C(=O)O.
What is the InChIKey of 2,4,6-trihydroxy-4-(prop-2-enoyloxymethyl)heptanedioic acid?
The InChIKey is KLYBRFSTBHIHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O9/c1-2-8(14)20-5-11(19,3-6(12)9(15)16)4-7(13)10(17)18/h2,6-7,12-13,19H,1,3-5H2,(H,15,16)(H,17,18).
What are the key properties of 2,4,6-trihydroxy-4-(prop-2-enoyloxymethyl)heptanedioic acid?
2,4,6-trihydroxy-4-(prop-2-enoyloxymethyl)heptanedioic acid has a molecular weight of 292.24 g/mol, XLogP of -1.88, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trihydroxy-4-(prop-2-enoyloxymethyl)heptanedioic acid is sourced from PubChem (CID 123938018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).