4-acetyl-3,5,7-trihydroxy-6-(1-hydroxypropyl)nonane-3,4,5-tricarboxylic acid

C17H28O11 — CID 130194321

IUPAC4-acetyl-3,5,7-trihydroxy-6-(1-hydroxypropyl)nonane-3,4,5-tricarboxylic acid
SMILESCCC(O)C(C(C)=O)(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(C(O)CC)C(O)CC
InChIInChI=1S/C17H28O11/c1-5-9(19)15(8(4)18,12(22)23)17(28,14(26)27)16(13(24)25,10(20)6-2)11(21)7-3/h9-11,19-21,28H,5-7H2,1-4H3,(H,22,23)(H,24,25)(H,26,27)
InChIKeyTYWWHSYLXUDDEI-UHFFFAOYSA-N
MW408.40 g/mol
LogP-1.15
Rot. Bonds12

About 4-acetyl-3,5,7-trihydroxy-6-(1-hydroxypropyl)nonane-3,4,5-tricarboxylic acid

4-acetyl-3,5,7-trihydroxy-6-(1-hydroxypropyl)nonane-3,4,5-tricarboxylic acid (PubChem CID 130194321) has the molecular formula C17H28O11 and a molecular weight of 408.40 g/mol. Its IUPAC name is 4-acetyl-3,5,7-trihydroxy-6-(1-hydroxypropyl)nonane-3,4,5-tricarboxylic acid.

Molecular Properties

Compound Name4-acetyl-3,5,7-trihydroxy-6-(1-hydroxypropyl)nonane-3,4,5-tricarboxylic acid
PubChem CID130194321
Molecular FormulaC17H28O11
Molecular Weight408.40 g/mol
Exact Mass408.16
IUPAC Name4-acetyl-3,5,7-trihydroxy-6-(1-hydroxypropyl)nonane-3,4,5-tricarboxylic acid
SMILESCCC(O)C(C(C)=O)(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(C(O)CC)C(O)CC
InChIInChI=1S/C17H28O11/c1-5-9(19)15(8(4)18,12(22)23)17(28,14(26)27)16(13(24)25,10(20)6-2)11(21)7-3/h9-11,19-21,28H,5-7H2,1-4H3,(H,22,23)(H,24,25)(H,26,27)
InChIKeyTYWWHSYLXUDDEI-UHFFFAOYSA-N
XLogP-1.15
TPSA209.89 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.40
LogP ≤ 5-1.15
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2,2,3-trihydroxybutanoic acid;2,2,3-trihydroxypentanoic acid
CID 175114056
3,4,4,6,6,7-hexahydroxynonan-5-one
CID 155126686
2-(1-hydroxypropyl)-2-methylbutanedioic acid
CID 174477504
2-ethyl-3-hydroxy-2-(hydroxymethyl)pentanoic acid
CID 57219693
(2S,3R)-2-ethyl-3-hydroxy-4-methylpentanoic acid
CID 94427029
acetic acid;bis(butan-2-ol)
CID 139558658
(3S)-2-ethyl-3-hydroxypentanedioic acid
CID 87322226
2-fluoro-3-hydroxy-2-phenylpentanoic acid
CID 19860351
acetic acid;butane-1,2-diol
CID 71357816
2,3-diethyl-4-oxopentanoic acid
CID 20649735
acetonitrile;2-methylbutane;propan-2-ol;2,2,2-trifluoroacetic acid
CID 174629924
CID 175323655
CID 175323655

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3,5,7-trihydroxy-6-(1-hydroxypropyl)nonane-3,4,5-tricarboxylic acid?
The IUPAC name of 4-acetyl-3,5,7-trihydroxy-6-(1-hydroxypropyl)nonane-3,4,5-tricarboxylic acid (CID 130194321) is 4-acetyl-3,5,7-trihydroxy-6-(1-hydroxypropyl)nonane-3,4,5-tricarboxylic acid.
What is the SMILES notation for 4-acetyl-3,5,7-trihydroxy-6-(1-hydroxypropyl)nonane-3,4,5-tricarboxylic acid?
The canonical SMILES for 4-acetyl-3,5,7-trihydroxy-6-(1-hydroxypropyl)nonane-3,4,5-tricarboxylic acid is CCC(O)C(C(C)=O)(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(C(O)CC)C(O)CC.
What is the InChIKey of 4-acetyl-3,5,7-trihydroxy-6-(1-hydroxypropyl)nonane-3,4,5-tricarboxylic acid?
The InChIKey is TYWWHSYLXUDDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O11/c1-5-9(19)15(8(4)18,12(22)23)17(28,14(26)27)16(13(24)25,10(20)6-2)11(21)7-3/h9-11,19-21,28H,5-7H2,1-4H3,(H,22,23)(H,24,25)(H,26,27).
What are the key properties of 4-acetyl-3,5,7-trihydroxy-6-(1-hydroxypropyl)nonane-3,4,5-tricarboxylic acid?
4-acetyl-3,5,7-trihydroxy-6-(1-hydroxypropyl)nonane-3,4,5-tricarboxylic acid has a molecular weight of 408.40 g/mol, XLogP of -1.15, 12 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3,5,7-trihydroxy-6-(1-hydroxypropyl)nonane-3,4,5-tricarboxylic acid is sourced from PubChem (CID 130194321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).