triethyl 1-[(4-oxocyclohex-2-en-1-yl)methyl]but-3-yne-1,1,4-tricarboxylate

C20H26O7 — CID 71619342

IUPACtriethyl 1-[(4-oxocyclohex-2-en-1-yl)methyl]but-3-yne-1,1,4-tricarboxylate
SMILESCCOC(=O)C#CCC(CC1C=CC(=O)CC1)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C20H26O7/c1-4-25-17(22)8-7-13-20(18(23)26-5-2,19(24)27-6-3)14-15-9-11-16(21)12-10-15/h9,11,15H,4-6,10,12-14H2,1-3H3
InChIKeyABZCXJWXDXNAQF-UHFFFAOYSA-N
MW378.42 g/mol
LogP1.98
Rot. Bonds8

About triethyl 1-[(4-oxocyclohex-2-en-1-yl)methyl]but-3-yne-1,1,4-tricarboxylate

triethyl 1-[(4-oxocyclohex-2-en-1-yl)methyl]but-3-yne-1,1,4-tricarboxylate (PubChem CID 71619342) has the molecular formula C20H26O7 and a molecular weight of 378.42 g/mol. Its IUPAC name is triethyl 1-[(4-oxocyclohex-2-en-1-yl)methyl]but-3-yne-1,1,4-tricarboxylate.

Molecular Properties

Compound Nametriethyl 1-[(4-oxocyclohex-2-en-1-yl)methyl]but-3-yne-1,1,4-tricarboxylate
PubChem CID71619342
Molecular FormulaC20H26O7
Molecular Weight378.42 g/mol
Exact Mass378.17
IUPAC Nametriethyl 1-[(4-oxocyclohex-2-en-1-yl)methyl]but-3-yne-1,1,4-tricarboxylate
SMILESCCOC(=O)C#CCC(CC1C=CC(=O)CC1)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C20H26O7/c1-4-25-17(22)8-7-13-20(18(23)26-5-2,19(24)27-6-3)14-15-9-11-16(21)12-10-15/h9,11,15H,4-6,10,12-14H2,1-3H3
InChIKeyABZCXJWXDXNAQF-UHFFFAOYSA-N
XLogP1.98
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 51.98
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]but-3-yne-1,1,4-tricarboxylate?
The IUPAC name of triethyl 1-[(4-oxocyclohex-2-en-1-yl)methyl]but-3-yne-1,1,4-tricarboxylate (CID 71619342) is triethyl 1-[(4-oxocyclohex-2-en-1-yl)methyl]but-3-yne-1,1,4-tricarboxylate.
What is the SMILES notation for triethyl 1-[(4-oxocyclohex-2-en-1-yl)methyl]but-3-yne-1,1,4-tricarboxylate?
The canonical SMILES for triethyl 1-[(4-oxocyclohex-2-en-1-yl)methyl]but-3-yne-1,1,4-tricarboxylate is CCOC(=O)C#CCC(CC1C=CC(=O)CC1)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of triethyl 1-[(4-oxocyclohex-2-en-1-yl)methyl]but-3-yne-1,1,4-tricarboxylate?
The InChIKey is ABZCXJWXDXNAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O7/c1-4-25-17(22)8-7-13-20(18(23)26-5-2,19(24)27-6-3)14-15-9-11-16(21)12-10-15/h9,11,15H,4-6,10,12-14H2,1-3H3.
What are the key properties of triethyl 1-[(4-oxocyclohex-2-en-1-yl)methyl]but-3-yne-1,1,4-tricarboxylate?
triethyl 1-[(4-oxocyclohex-2-en-1-yl)methyl]but-3-yne-1,1,4-tricarboxylate has a molecular weight of 378.42 g/mol, XLogP of 1.98, 8 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]but-3-yne-1,1,4-tricarboxylate is sourced from PubChem (CID 71619342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).