(3S,5S)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-2,2,3-tricarboxylic acid

C19H26O9 — CID 71716558

IUPAC(3S,5S)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-2,2,3-tricarboxylic acid
SMILESCCCCCCCCCC1=CO[C@]2(C[C@H](C(=O)O)C(C(=O)O)(C(=O)O)O2)C1=O
InChIInChI=1S/C19H26O9/c1-2-3-4-5-6-7-8-9-12-11-27-18(14(12)20)10-13(15(21)22)19(28-18,16(23)24)17(25)26/h11,13H,2-10H2,1H3,(H,21,22)(H,23,24)(H,25,26)/t13-,18+/m1/s1
InChIKeyHTIFDBUYYFZLJR-ACJLOTCBSA-N
MW398.41 g/mol
LogP2.34
Rot. Bonds11

About (3S,5S)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-2,2,3-tricarboxylic acid

(3S,5S)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-2,2,3-tricarboxylic acid (PubChem CID 71716558) has the molecular formula C19H26O9 and a molecular weight of 398.41 g/mol. Its IUPAC name is (3S,5S)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-2,2,3-tricarboxylic acid.

Molecular Properties

Compound Name(3S,5S)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-2,2,3-tricarboxylic acid
PubChem CID71716558
Molecular FormulaC19H26O9
Molecular Weight398.41 g/mol
Exact Mass398.16
IUPAC Name(3S,5S)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-2,2,3-tricarboxylic acid
SMILESCCCCCCCCCC1=CO[C@]2(C[C@H](C(=O)O)C(C(=O)O)(C(=O)O)O2)C1=O
InChIInChI=1S/C19H26O9/c1-2-3-4-5-6-7-8-9-12-11-27-18(14(12)20)10-13(15(21)22)19(28-18,16(23)24)17(25)26/h11,13H,2-10H2,1H3,(H,21,22)(H,23,24)(H,25,26)/t13-,18+/m1/s1
InChIKeyHTIFDBUYYFZLJR-ACJLOTCBSA-N
XLogP2.34
TPSA147.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-2,2,3-tricarboxylic acid?
The IUPAC name of (3S,5S)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-2,2,3-tricarboxylic acid (CID 71716558) is (3S,5S)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-2,2,3-tricarboxylic acid.
What is the SMILES notation for (3S,5S)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-2,2,3-tricarboxylic acid?
The canonical SMILES for (3S,5S)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-2,2,3-tricarboxylic acid is CCCCCCCCCC1=CO[C@]2(C[C@H](C(=O)O)C(C(=O)O)(C(=O)O)O2)C1=O.
What is the InChIKey of (3S,5S)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-2,2,3-tricarboxylic acid?
The InChIKey is HTIFDBUYYFZLJR-ACJLOTCBSA-N. The full InChI is InChI=1S/C19H26O9/c1-2-3-4-5-6-7-8-9-12-11-27-18(14(12)20)10-13(15(21)22)19(28-18,16(23)24)17(25)26/h11,13H,2-10H2,1H3,(H,21,22)(H,23,24)(H,25,26)/t13-,18+/m1/s1.
What are the key properties of (3S,5S)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-2,2,3-tricarboxylic acid?
(3S,5S)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-2,2,3-tricarboxylic acid has a molecular weight of 398.41 g/mol, XLogP of 2.34, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-2,2,3-tricarboxylic acid is sourced from PubChem (CID 71716558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).