trimethyl 1-cyclohept-2-en-1-ylbut-3-yne-1,1,4-tricarboxylate

C17H22O6 — CID 14903698

IUPACtrimethyl 1-cyclohept-2-en-1-ylbut-3-yne-1,1,4-tricarboxylate
SMILESCOC(=O)C#CCC(C(=O)OC)(C(=O)OC)C1C=CCCCC1
InChIInChI=1S/C17H22O6/c1-21-14(18)11-8-12-17(15(19)22-2,16(20)23-3)13-9-6-4-5-7-10-13/h6,9,13H,4-5,7,10,12H2,1-3H3
InChIKeyKHXSQBGGUPFMEJ-UHFFFAOYSA-N
MW322.36 g/mol
LogP1.63
Rot. Bonds4

About trimethyl 1-cyclohept-2-en-1-ylbut-3-yne-1,1,4-tricarboxylate

trimethyl 1-cyclohept-2-en-1-ylbut-3-yne-1,1,4-tricarboxylate (PubChem CID 14903698) has the molecular formula C17H22O6 and a molecular weight of 322.36 g/mol. Its IUPAC name is trimethyl 1-cyclohept-2-en-1-ylbut-3-yne-1,1,4-tricarboxylate.

Molecular Properties

Compound Nametrimethyl 1-cyclohept-2-en-1-ylbut-3-yne-1,1,4-tricarboxylate
PubChem CID14903698
Molecular FormulaC17H22O6
Molecular Weight322.36 g/mol
Exact Mass322.14
IUPAC Nametrimethyl 1-cyclohept-2-en-1-ylbut-3-yne-1,1,4-tricarboxylate
SMILESCOC(=O)C#CCC(C(=O)OC)(C(=O)OC)C1C=CCCCC1
InChIInChI=1S/C17H22O6/c1-21-14(18)11-8-12-17(15(19)22-2,16(20)23-3)13-9-6-4-5-7-10-13/h6,9,13H,4-5,7,10,12H2,1-3H3
InChIKeyKHXSQBGGUPFMEJ-UHFFFAOYSA-N
XLogP1.63
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.63
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 trimethyl 1-cyclohept-2-en-1-ylbut-3-yne-1,1,4-tricarboxylate?
The IUPAC name of trimethyl 1-cyclohept-2-en-1-ylbut-3-yne-1,1,4-tricarboxylate (CID 14903698) is trimethyl 1-cyclohept-2-en-1-ylbut-3-yne-1,1,4-tricarboxylate.
What is the SMILES notation for trimethyl 1-cyclohept-2-en-1-ylbut-3-yne-1,1,4-tricarboxylate?
The canonical SMILES for trimethyl 1-cyclohept-2-en-1-ylbut-3-yne-1,1,4-tricarboxylate is COC(=O)C#CCC(C(=O)OC)(C(=O)OC)C1C=CCCCC1.
What is the InChIKey of trimethyl 1-cyclohept-2-en-1-ylbut-3-yne-1,1,4-tricarboxylate?
The InChIKey is KHXSQBGGUPFMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O6/c1-21-14(18)11-8-12-17(15(19)22-2,16(20)23-3)13-9-6-4-5-7-10-13/h6,9,13H,4-5,7,10,12H2,1-3H3.
What are the key properties of trimethyl 1-cyclohept-2-en-1-ylbut-3-yne-1,1,4-tricarboxylate?
trimethyl 1-cyclohept-2-en-1-ylbut-3-yne-1,1,4-tricarboxylate has a molecular weight of 322.36 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl 1-cyclohept-2-en-1-ylbut-3-yne-1,1,4-tricarboxylate is sourced from PubChem (CID 14903698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).