2-hydroxy-4-(4-nonyl-3-oxofuran-2-yl)butane-1,2,3-tricarboxylic acid

C20H30O9 — CID 10001825

IUPAC2-hydroxy-4-(4-nonyl-3-oxofuran-2-yl)butane-1,2,3-tricarboxylic acid
SMILESCCCCCCCCCC1=COC(CC(C(=O)O)C(O)(CC(=O)O)C(=O)O)C1=O
InChIInChI=1S/C20H30O9/c1-2-3-4-5-6-7-8-9-13-12-29-15(17(13)23)10-14(18(24)25)20(28,19(26)27)11-16(21)22/h12,14-15,28H,2-11H2,1H3,(H,21,22)(H,24,25)(H,26,27)
InChIKeySVFJZNSJQDBIRB-UHFFFAOYSA-N
MW414.45 g/mol
LogP2.36
Rot. Bonds15

About 2-hydroxy-4-(4-nonyl-3-oxofuran-2-yl)butane-1,2,3-tricarboxylic acid

2-hydroxy-4-(4-nonyl-3-oxofuran-2-yl)butane-1,2,3-tricarboxylic acid (PubChem CID 10001825) has the molecular formula C20H30O9 and a molecular weight of 414.45 g/mol. Its IUPAC name is 2-hydroxy-4-(4-nonyl-3-oxofuran-2-yl)butane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-hydroxy-4-(4-nonyl-3-oxofuran-2-yl)butane-1,2,3-tricarboxylic acid
PubChem CID10001825
Molecular FormulaC20H30O9
Molecular Weight414.45 g/mol
Exact Mass414.19
IUPAC Name2-hydroxy-4-(4-nonyl-3-oxofuran-2-yl)butane-1,2,3-tricarboxylic acid
SMILESCCCCCCCCCC1=COC(CC(C(=O)O)C(O)(CC(=O)O)C(=O)O)C1=O
InChIInChI=1S/C20H30O9/c1-2-3-4-5-6-7-8-9-13-12-29-15(17(13)23)10-14(18(24)25)20(28,19(26)27)11-16(21)22/h12,14-15,28H,2-11H2,1H3,(H,21,22)(H,24,25)(H,26,27)
InChIKeySVFJZNSJQDBIRB-UHFFFAOYSA-N
XLogP2.36
TPSA158.43 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 52.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,6-Dioxaspiro(4.4)non-7-ene-2,3-dicarboxylic acid, 2-(carboxymethyl)-8-nonyl-9-oxo-
CID 9909587
(2S,3S,5S)-2-(carboxymethyl)-8-nonyl-9-oxo-1,6-dioxaspiro(4.4)non-7-ene-2,3-dicarboxylic acid
CID 11729317
Trachyspic acid 19-butyl ester
CID 132571541
(3S,5S)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-2,2,3-tricarboxylic acid
CID 71716558
(3R,5S)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-2,2,3-tricarboxylic acid
CID 71720833
[(3aS,6R,7S,8S,8aR)-7-hydroxy-7-[(3S)-3-methoxybutanoyl]-6-methyl-3-methylidene-2,5-dioxo-4,6,8,8a-tetrahydro-3aH-cyclohepta[b]furan-8-yl] (2R)-2-methylbutanoate
CID 162887817
ent-Trachyspic acid
CID 17752139
2-(2-Methylpropanoyl)-5-(2-methylprop-2-enoyl)oxolane-3,4-dicarboxylic acid
CID 21335618
5-(2-Methylprop-2-enoyl)oxolane-2,3,4-tricarboxylic acid
CID 21335620
(2S,5S)-2-(carboxymethyl)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-2,3-dicarboxylic acid
CID 58241246
[(5R,6S,7R,8R)-4,5,6-triacetyl-5-acetyloxy-6,7,8,9-tetrahydroxy-2-methyl-3-oxonon-1-en-4-yl] 2-methylprop-2-enoate
CID 88712127
2-[2-(2-methylprop-2-enoyl)-2H-oxet-3-yl]butanedioic acid
CID 140274770

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-(4-nonyl-3-oxofuran-2-yl)butane-1,2,3-tricarboxylic acid?
The IUPAC name of 2-hydroxy-4-(4-nonyl-3-oxofuran-2-yl)butane-1,2,3-tricarboxylic acid (CID 10001825) is 2-hydroxy-4-(4-nonyl-3-oxofuran-2-yl)butane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-hydroxy-4-(4-nonyl-3-oxofuran-2-yl)butane-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-hydroxy-4-(4-nonyl-3-oxofuran-2-yl)butane-1,2,3-tricarboxylic acid is CCCCCCCCCC1=COC(CC(C(=O)O)C(O)(CC(=O)O)C(=O)O)C1=O.
What is the InChIKey of 2-hydroxy-4-(4-nonyl-3-oxofuran-2-yl)butane-1,2,3-tricarboxylic acid?
The InChIKey is SVFJZNSJQDBIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O9/c1-2-3-4-5-6-7-8-9-13-12-29-15(17(13)23)10-14(18(24)25)20(28,19(26)27)11-16(21)22/h12,14-15,28H,2-11H2,1H3,(H,21,22)(H,24,25)(H,26,27).
What are the key properties of 2-hydroxy-4-(4-nonyl-3-oxofuran-2-yl)butane-1,2,3-tricarboxylic acid?
2-hydroxy-4-(4-nonyl-3-oxofuran-2-yl)butane-1,2,3-tricarboxylic acid has a molecular weight of 414.45 g/mol, XLogP of 2.36, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-(4-nonyl-3-oxofuran-2-yl)butane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 10001825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).