1-O,1-O-diethyl 5-O-methyl (Z)-1-benzylpent-3-ene-1,1,5-tricarboxylate

C20H26O6 — CID 177430433

IUPAC1-O,1-O-diethyl 5-O-methyl (Z)-1-benzylpent-3-ene-1,1,5-tricarboxylate
SMILESCCOC(=O)C(C/C=C\CC(=O)OC)(Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C20H26O6/c1-4-25-18(22)20(19(23)26-5-2,14-10-9-13-17(21)24-3)15-16-11-7-6-8-12-16/h6-12H,4-5,13-15H2,1-3H3/b10-9-
InChIKeySEAOYJSQEDVWDO-KTKRTIGZSA-N
MW362.42 g/mol
LogP2.85
Rot. Bonds10

About 1-O,1-O-diethyl 5-O-methyl (Z)-1-benzylpent-3-ene-1,1,5-tricarboxylate

1-O,1-O-diethyl 5-O-methyl (Z)-1-benzylpent-3-ene-1,1,5-tricarboxylate (PubChem CID 177430433) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is 1-O,1-O-diethyl 5-O-methyl (Z)-1-benzylpent-3-ene-1,1,5-tricarboxylate.

Molecular Properties

Compound Name1-O,1-O-diethyl 5-O-methyl (Z)-1-benzylpent-3-ene-1,1,5-tricarboxylate
PubChem CID177430433
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Name1-O,1-O-diethyl 5-O-methyl (Z)-1-benzylpent-3-ene-1,1,5-tricarboxylate
SMILESCCOC(=O)C(C/C=C\CC(=O)OC)(Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C20H26O6/c1-4-25-18(22)20(19(23)26-5-2,14-10-9-13-17(21)24-3)15-16-11-7-6-8-12-16/h6-12H,4-5,13-15H2,1-3H3/b10-9-
InChIKeySEAOYJSQEDVWDO-KTKRTIGZSA-N
XLogP2.85
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2,2-dibenzyl-3-ethoxy-3-oxopropanoic acid
CID 14551025
1-O-ethyl 5-O-methyl 2-acetyl-2-benzylpentanedioate
CID 12593984
triethyl 1-benzyl-3-oxobutane-1,1,4-tricarboxylate
CID 50916041
ethyl (2S)-2-acetyl-2-benzylpent-4-enoate
CID 134961684
2-benzyl-2-ethoxycarbonylpentanoic acid
CID 103973697
4-benzyl-5-ethoxy-4-ethoxycarbonyl-5-oxopentanoic acid
CID 5098783
diethyl 2-benzyl-2-[3-(dimethylamino)propyl]propanedioate
CID 10947657
dimethyl 2-benzyl-2-[(Z)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]propanedioate
CID 16720526
(2S)-2-benzyl-2-methoxycarbonylbutanoic acid
CID 45141431
diethyl 2-[(2E)-penta-2,4-dienyl]-2-[(E)-4-phenylmethoxybut-2-enyl]propanedioate
CID 10362725
ethyl 2-amino-2-benzylbutanoate
CID 10857051
diethyl 2,2-bis(naphthalen-2-ylmethyl)propanedioate
CID 135347063

Frequently Asked Questions

What is the IUPAC name of 1-O,1-O-diethyl 5-O-methyl (Z)-1-benzylpent-3-ene-1,1,5-tricarboxylate?
The IUPAC name of 1-O,1-O-diethyl 5-O-methyl (Z)-1-benzylpent-3-ene-1,1,5-tricarboxylate (CID 177430433) is 1-O,1-O-diethyl 5-O-methyl (Z)-1-benzylpent-3-ene-1,1,5-tricarboxylate.
What is the SMILES notation for 1-O,1-O-diethyl 5-O-methyl (Z)-1-benzylpent-3-ene-1,1,5-tricarboxylate?
The canonical SMILES for 1-O,1-O-diethyl 5-O-methyl (Z)-1-benzylpent-3-ene-1,1,5-tricarboxylate is CCOC(=O)C(C/C=C\CC(=O)OC)(Cc1ccccc1)C(=O)OCC.
What is the InChIKey of 1-O,1-O-diethyl 5-O-methyl (Z)-1-benzylpent-3-ene-1,1,5-tricarboxylate?
The InChIKey is SEAOYJSQEDVWDO-KTKRTIGZSA-N. The full InChI is InChI=1S/C20H26O6/c1-4-25-18(22)20(19(23)26-5-2,14-10-9-13-17(21)24-3)15-16-11-7-6-8-12-16/h6-12H,4-5,13-15H2,1-3H3/b10-9-.
What are the key properties of 1-O,1-O-diethyl 5-O-methyl (Z)-1-benzylpent-3-ene-1,1,5-tricarboxylate?
1-O,1-O-diethyl 5-O-methyl (Z)-1-benzylpent-3-ene-1,1,5-tricarboxylate has a molecular weight of 362.42 g/mol, XLogP of 2.85, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,1-O-diethyl 5-O-methyl (Z)-1-benzylpent-3-ene-1,1,5-tricarboxylate is sourced from PubChem (CID 177430433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).