dibenzyl 2-acetyl-4-(1-hydroxyethylidene)-3-methylpentanedioate

C24H26O6 — CID 134117449

IUPACdibenzyl 2-acetyl-4-(1-hydroxyethylidene)-3-methylpentanedioate
SMILESCC(=O)C(C(=O)OCc1ccccc1)C(C)C(C(=O)OCc1ccccc1)=C(C)O
InChIInChI=1S/C24H26O6/c1-16(21(17(2)25)23(27)29-14-19-10-6-4-7-11-19)22(18(3)26)24(28)30-15-20-12-8-5-9-13-20/h4-13,16,21,26H,14-15H2,1-3H3
InChIKeyGUUZKHWPZRQZED-UHFFFAOYSA-N
MW410.47 g/mol
LogP4.15
Rot. Bonds9

About dibenzyl 2-acetyl-4-(1-hydroxyethylidene)-3-methylpentanedioate

dibenzyl 2-acetyl-4-(1-hydroxyethylidene)-3-methylpentanedioate (PubChem CID 134117449) has the molecular formula C24H26O6 and a molecular weight of 410.47 g/mol. Its IUPAC name is dibenzyl 2-acetyl-4-(1-hydroxyethylidene)-3-methylpentanedioate.

Molecular Properties

Compound Namedibenzyl 2-acetyl-4-(1-hydroxyethylidene)-3-methylpentanedioate
PubChem CID134117449
Molecular FormulaC24H26O6
Molecular Weight410.47 g/mol
Exact Mass410.17
IUPAC Namedibenzyl 2-acetyl-4-(1-hydroxyethylidene)-3-methylpentanedioate
SMILESCC(=O)C(C(=O)OCc1ccccc1)C(C)C(C(=O)OCc1ccccc1)=C(C)O
InChIInChI=1S/C24H26O6/c1-16(21(17(2)25)23(27)29-14-19-10-6-4-7-11-19)22(18(3)26)24(28)30-15-20-12-8-5-9-13-20/h4-13,16,21,26H,14-15H2,1-3H3
InChIKeyGUUZKHWPZRQZED-UHFFFAOYSA-N
XLogP4.15
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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benzyl (2S,3R)-2-carbamoyl-3-hydroxybutanoate
CID 22843274
benzyl 2-chloro-3-oxobutanoate
CID 10922235
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benzyl 3-amino-3,3-dihydroxy-2-methylpropanoate
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benzyl (3S)-3-amino-2-oxo-4-phenylbutanoate
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benzyl acetate
CID 8785
benzyl (2R)-3-hydroxy-2-methylpropanoate
CID 102381310
benzyl 2-methylprop-2-enoate;hydrofluoride
CID 161313656

Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-acetyl-4-(1-hydroxyethylidene)-3-methylpentanedioate?
The IUPAC name of dibenzyl 2-acetyl-4-(1-hydroxyethylidene)-3-methylpentanedioate (CID 134117449) is dibenzyl 2-acetyl-4-(1-hydroxyethylidene)-3-methylpentanedioate.
What is the SMILES notation for dibenzyl 2-acetyl-4-(1-hydroxyethylidene)-3-methylpentanedioate?
The canonical SMILES for dibenzyl 2-acetyl-4-(1-hydroxyethylidene)-3-methylpentanedioate is CC(=O)C(C(=O)OCc1ccccc1)C(C)C(C(=O)OCc1ccccc1)=C(C)O.
What is the InChIKey of dibenzyl 2-acetyl-4-(1-hydroxyethylidene)-3-methylpentanedioate?
The InChIKey is GUUZKHWPZRQZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O6/c1-16(21(17(2)25)23(27)29-14-19-10-6-4-7-11-19)22(18(3)26)24(28)30-15-20-12-8-5-9-13-20/h4-13,16,21,26H,14-15H2,1-3H3.
What are the key properties of dibenzyl 2-acetyl-4-(1-hydroxyethylidene)-3-methylpentanedioate?
dibenzyl 2-acetyl-4-(1-hydroxyethylidene)-3-methylpentanedioate has a molecular weight of 410.47 g/mol, XLogP of 4.15, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-acetyl-4-(1-hydroxyethylidene)-3-methylpentanedioate is sourced from PubChem (CID 134117449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).