4-acetyl-5-hydroxy-6-prop-2-enylnona-1,8-diene-3,4,5-tricarboxylic acid

C17H22O8 — CID 88596711

IUPAC4-acetyl-5-hydroxy-6-prop-2-enylnona-1,8-diene-3,4,5-tricarboxylic acid
SMILESC=CCC(CC=C)(C(=O)O)C(O)(C(=O)O)C(CC=C)(C(C)=O)C(=O)O
InChIInChI=1S/C17H22O8/c1-5-8-15(9-6-2,12(19)20)17(25,14(23)24)16(10-7-3,11(4)18)13(21)22/h5-7,25H,1-3,8-10H2,4H3,(H,19,20)(H,21,22)(H,23,24)
InChIKeyXFZCTIMMHZWRHX-UHFFFAOYSA-N
MW354.36 g/mol
LogP1.26
Rot. Bonds12

About 4-acetyl-5-hydroxy-6-prop-2-enylnona-1,8-diene-3,4,5-tricarboxylic acid

4-acetyl-5-hydroxy-6-prop-2-enylnona-1,8-diene-3,4,5-tricarboxylic acid (PubChem CID 88596711) has the molecular formula C17H22O8 and a molecular weight of 354.36 g/mol. Its IUPAC name is 4-acetyl-5-hydroxy-6-prop-2-enylnona-1,8-diene-3,4,5-tricarboxylic acid.

Molecular Properties

Compound Name4-acetyl-5-hydroxy-6-prop-2-enylnona-1,8-diene-3,4,5-tricarboxylic acid
PubChem CID88596711
Molecular FormulaC17H22O8
Molecular Weight354.36 g/mol
Exact Mass354.13
IUPAC Name4-acetyl-5-hydroxy-6-prop-2-enylnona-1,8-diene-3,4,5-tricarboxylic acid
SMILESC=CCC(CC=C)(C(=O)O)C(O)(C(=O)O)C(CC=C)(C(C)=O)C(=O)O
InChIInChI=1S/C17H22O8/c1-5-8-15(9-6-2,12(19)20)17(25,14(23)24)16(10-7-3,11(4)18)13(21)22/h5-7,25H,1-3,8-10H2,4H3,(H,19,20)(H,21,22)(H,23,24)
InChIKeyXFZCTIMMHZWRHX-UHFFFAOYSA-N
XLogP1.26
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 51.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-5-hydroxy-6-prop-2-enylnona-1,8-diene-3,4,5-tricarboxylic acid?
The IUPAC name of 4-acetyl-5-hydroxy-6-prop-2-enylnona-1,8-diene-3,4,5-tricarboxylic acid (CID 88596711) is 4-acetyl-5-hydroxy-6-prop-2-enylnona-1,8-diene-3,4,5-tricarboxylic acid.
What is the SMILES notation for 4-acetyl-5-hydroxy-6-prop-2-enylnona-1,8-diene-3,4,5-tricarboxylic acid?
The canonical SMILES for 4-acetyl-5-hydroxy-6-prop-2-enylnona-1,8-diene-3,4,5-tricarboxylic acid is C=CCC(CC=C)(C(=O)O)C(O)(C(=O)O)C(CC=C)(C(C)=O)C(=O)O.
What is the InChIKey of 4-acetyl-5-hydroxy-6-prop-2-enylnona-1,8-diene-3,4,5-tricarboxylic acid?
The InChIKey is XFZCTIMMHZWRHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O8/c1-5-8-15(9-6-2,12(19)20)17(25,14(23)24)16(10-7-3,11(4)18)13(21)22/h5-7,25H,1-3,8-10H2,4H3,(H,19,20)(H,21,22)(H,23,24).
What are the key properties of 4-acetyl-5-hydroxy-6-prop-2-enylnona-1,8-diene-3,4,5-tricarboxylic acid?
4-acetyl-5-hydroxy-6-prop-2-enylnona-1,8-diene-3,4,5-tricarboxylic acid has a molecular weight of 354.36 g/mol, XLogP of 1.26, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-5-hydroxy-6-prop-2-enylnona-1,8-diene-3,4,5-tricarboxylic acid is sourced from PubChem (CID 88596711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).