triethyl (E)-7-cyclopropyl-5-methylhept-6-en-1-yne-1,4,4-tricarboxylate

C20H28O6 — CID 24808271

IUPACtriethyl (E)-7-cyclopropyl-5-methylhept-6-en-1-yne-1,4,4-tricarboxylate
SMILESCCOC(=O)C#CCC(C(=O)OCC)(C(=O)OCC)C(C)/C=C/C1CC1
InChIInChI=1S/C20H28O6/c1-5-24-17(21)9-8-14-20(18(22)25-6-2,19(23)26-7-3)15(4)10-11-16-12-13-16/h10-11,15-16H,5-7,12-14H2,1-4H3/b11-10+
InChIKeyMUXNWEMVGJPDHX-ZHACJKMWSA-N
MW364.44 g/mol
LogP2.66
Rot. Bonds9

About triethyl (E)-7-cyclopropyl-5-methylhept-6-en-1-yne-1,4,4-tricarboxylate

triethyl (E)-7-cyclopropyl-5-methylhept-6-en-1-yne-1,4,4-tricarboxylate (PubChem CID 24808271) has the molecular formula C20H28O6 and a molecular weight of 364.44 g/mol. Its IUPAC name is triethyl (E)-7-cyclopropyl-5-methylhept-6-en-1-yne-1,4,4-tricarboxylate.

Molecular Properties

Compound Nametriethyl (E)-7-cyclopropyl-5-methylhept-6-en-1-yne-1,4,4-tricarboxylate
PubChem CID24808271
Molecular FormulaC20H28O6
Molecular Weight364.44 g/mol
Exact Mass364.19
IUPAC Nametriethyl (E)-7-cyclopropyl-5-methylhept-6-en-1-yne-1,4,4-tricarboxylate
SMILESCCOC(=O)C#CCC(C(=O)OCC)(C(=O)OCC)C(C)/C=C/C1CC1
InChIInChI=1S/C20H28O6/c1-5-24-17(21)9-8-14-20(18(22)25-6-2,19(23)26-7-3)15(4)10-11-16-12-13-16/h10-11,15-16H,5-7,12-14H2,1-4H3/b11-10+
InChIKeyMUXNWEMVGJPDHX-ZHACJKMWSA-N
XLogP2.66
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 52.66
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'}, {'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 (E)-7-cyclopropyl-5-methylhept-6-en-1-yne-1,4,4-tricarboxylate?
The IUPAC name of triethyl (E)-7-cyclopropyl-5-methylhept-6-en-1-yne-1,4,4-tricarboxylate (CID 24808271) is triethyl (E)-7-cyclopropyl-5-methylhept-6-en-1-yne-1,4,4-tricarboxylate.
What is the SMILES notation for triethyl (E)-7-cyclopropyl-5-methylhept-6-en-1-yne-1,4,4-tricarboxylate?
The canonical SMILES for triethyl (E)-7-cyclopropyl-5-methylhept-6-en-1-yne-1,4,4-tricarboxylate is CCOC(=O)C#CCC(C(=O)OCC)(C(=O)OCC)C(C)/C=C/C1CC1.
What is the InChIKey of triethyl (E)-7-cyclopropyl-5-methylhept-6-en-1-yne-1,4,4-tricarboxylate?
The InChIKey is MUXNWEMVGJPDHX-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H28O6/c1-5-24-17(21)9-8-14-20(18(22)25-6-2,19(23)26-7-3)15(4)10-11-16-12-13-16/h10-11,15-16H,5-7,12-14H2,1-4H3/b11-10+.
What are the key properties of triethyl (E)-7-cyclopropyl-5-methylhept-6-en-1-yne-1,4,4-tricarboxylate?
triethyl (E)-7-cyclopropyl-5-methylhept-6-en-1-yne-1,4,4-tricarboxylate has a molecular weight of 364.44 g/mol, XLogP of 2.66, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl (E)-7-cyclopropyl-5-methylhept-6-en-1-yne-1,4,4-tricarboxylate is sourced from PubChem (CID 24808271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).