hepta-1,6-diene-4,4-diol;2-hydroxypropane-1,2,3-tricarboxylic acid

C13H20O9 — CID 87174997

IUPAChepta-1,6-diene-4,4-diol;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESC=CCC(O)(O)CC=C.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C7H12O2.C6H8O7/c1-3-5-7(8,9)6-4-2;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-4,8-9H,1-2,5-6H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyRPLTXDWXIFABHW-UHFFFAOYSA-N
MW320.29 g/mol
LogP-0.43
Rot. Bonds9

About hepta-1,6-diene-4,4-diol;2-hydroxypropane-1,2,3-tricarboxylic acid

hepta-1,6-diene-4,4-diol;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 87174997) has the molecular formula C13H20O9 and a molecular weight of 320.29 g/mol. Its IUPAC name is hepta-1,6-diene-4,4-diol;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Namehepta-1,6-diene-4,4-diol;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID87174997
Molecular FormulaC13H20O9
Molecular Weight320.29 g/mol
Exact Mass320.11
IUPAC Namehepta-1,6-diene-4,4-diol;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESC=CCC(O)(O)CC=C.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C7H12O2.C6H8O7/c1-3-5-7(8,9)6-4-2;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-4,8-9H,1-2,5-6H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyRPLTXDWXIFABHW-UHFFFAOYSA-N
XLogP-0.43
TPSA172.59 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.29
LogP ≤ 5-0.43
H-Bond Donors ≤ 56
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 hepta-1,6-diene-4,4-diol;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of hepta-1,6-diene-4,4-diol;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 87174997) is hepta-1,6-diene-4,4-diol;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for hepta-1,6-diene-4,4-diol;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for hepta-1,6-diene-4,4-diol;2-hydroxypropane-1,2,3-tricarboxylic acid is C=CCC(O)(O)CC=C.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of hepta-1,6-diene-4,4-diol;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is RPLTXDWXIFABHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2.C6H8O7/c1-3-5-7(8,9)6-4-2;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-4,8-9H,1-2,5-6H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of hepta-1,6-diene-4,4-diol;2-hydroxypropane-1,2,3-tricarboxylic acid?
hepta-1,6-diene-4,4-diol;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 320.29 g/mol, XLogP of -0.43, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hepta-1,6-diene-4,4-diol;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 87174997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).