triethyl 1-[(4-oxocyclohex-2-en-1-yl)methyl]pent-4-yne-1,1,5-tricarboxylate

C21H28O7 — CID 71620363

IUPACtriethyl 1-[(4-oxocyclohex-2-en-1-yl)methyl]pent-4-yne-1,1,5-tricarboxylate
SMILESCCOC(=O)C#CCCC(CC1C=CC(=O)CC1)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C21H28O7/c1-4-26-18(23)9-7-8-14-21(19(24)27-5-2,20(25)28-6-3)15-16-10-12-17(22)13-11-16/h10,12,16H,4-6,8,11,13-15H2,1-3H3
InChIKeyLXYQQLBLVABYQE-UHFFFAOYSA-N
MW392.45 g/mol
LogP2.37
Rot. Bonds9

About triethyl 1-[(4-oxocyclohex-2-en-1-yl)methyl]pent-4-yne-1,1,5-tricarboxylate

triethyl 1-[(4-oxocyclohex-2-en-1-yl)methyl]pent-4-yne-1,1,5-tricarboxylate (PubChem CID 71620363) has the molecular formula C21H28O7 and a molecular weight of 392.45 g/mol. Its IUPAC name is triethyl 1-[(4-oxocyclohex-2-en-1-yl)methyl]pent-4-yne-1,1,5-tricarboxylate.

Molecular Properties

Compound Nametriethyl 1-[(4-oxocyclohex-2-en-1-yl)methyl]pent-4-yne-1,1,5-tricarboxylate
PubChem CID71620363
Molecular FormulaC21H28O7
Molecular Weight392.45 g/mol
Exact Mass392.18
IUPAC Nametriethyl 1-[(4-oxocyclohex-2-en-1-yl)methyl]pent-4-yne-1,1,5-tricarboxylate
SMILESCCOC(=O)C#CCCC(CC1C=CC(=O)CC1)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C21H28O7/c1-4-26-18(23)9-7-8-14-21(19(24)27-5-2,20(25)28-6-3)15-16-10-12-17(22)13-11-16/h10,12,16H,4-6,8,11,13-15H2,1-3H3
InChIKeyLXYQQLBLVABYQE-UHFFFAOYSA-N
XLogP2.37
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of triethyl 1-[(4-oxocyclohex-2-en-1-yl)methyl]pent-4-yne-1,1,5-tricarboxylate?
The IUPAC name of triethyl 1-[(4-oxocyclohex-2-en-1-yl)methyl]pent-4-yne-1,1,5-tricarboxylate (CID 71620363) is triethyl 1-[(4-oxocyclohex-2-en-1-yl)methyl]pent-4-yne-1,1,5-tricarboxylate.
What is the SMILES notation for triethyl 1-[(4-oxocyclohex-2-en-1-yl)methyl]pent-4-yne-1,1,5-tricarboxylate?
The canonical SMILES for triethyl 1-[(4-oxocyclohex-2-en-1-yl)methyl]pent-4-yne-1,1,5-tricarboxylate is CCOC(=O)C#CCCC(CC1C=CC(=O)CC1)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of triethyl 1-[(4-oxocyclohex-2-en-1-yl)methyl]pent-4-yne-1,1,5-tricarboxylate?
The InChIKey is LXYQQLBLVABYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O7/c1-4-26-18(23)9-7-8-14-21(19(24)27-5-2,20(25)28-6-3)15-16-10-12-17(22)13-11-16/h10,12,16H,4-6,8,11,13-15H2,1-3H3.
What are the key properties of triethyl 1-[(4-oxocyclohex-2-en-1-yl)methyl]pent-4-yne-1,1,5-tricarboxylate?
triethyl 1-[(4-oxocyclohex-2-en-1-yl)methyl]pent-4-yne-1,1,5-tricarboxylate has a molecular weight of 392.45 g/mol, XLogP of 2.37, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl 1-[(4-oxocyclohex-2-en-1-yl)methyl]pent-4-yne-1,1,5-tricarboxylate is sourced from PubChem (CID 71620363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).