tert-butyl 2-acetyl-2-[4-(2-ethoxy-2-oxoethoxy)butyl]hept-6-enoate

C21H36O6 — CID 22759253

IUPACtert-butyl 2-acetyl-2-[4-(2-ethoxy-2-oxoethoxy)butyl]hept-6-enoate
SMILESC=CCCCC(CCCCOCC(=O)OCC)(C(C)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C21H36O6/c1-7-9-10-13-21(17(3)22,19(24)27-20(4,5)6)14-11-12-15-25-16-18(23)26-8-2/h7H,1,8-16H2,2-6H3
InChIKeyMSVRKGSBIDRXHW-UHFFFAOYSA-N
MW384.51 g/mol
LogP4.01
Rot. Bonds14

About tert-butyl 2-acetyl-2-[4-(2-ethoxy-2-oxoethoxy)butyl]hept-6-enoate

tert-butyl 2-acetyl-2-[4-(2-ethoxy-2-oxoethoxy)butyl]hept-6-enoate (PubChem CID 22759253) has the molecular formula C21H36O6 and a molecular weight of 384.51 g/mol. Its IUPAC name is tert-butyl 2-acetyl-2-[4-(2-ethoxy-2-oxoethoxy)butyl]hept-6-enoate.

Molecular Properties

Compound Nametert-butyl 2-acetyl-2-[4-(2-ethoxy-2-oxoethoxy)butyl]hept-6-enoate
PubChem CID22759253
Molecular FormulaC21H36O6
Molecular Weight384.51 g/mol
Exact Mass384.25
IUPAC Nametert-butyl 2-acetyl-2-[4-(2-ethoxy-2-oxoethoxy)butyl]hept-6-enoate
SMILESC=CCCCC(CCCCOCC(=O)OCC)(C(C)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C21H36O6/c1-7-9-10-13-21(17(3)22,19(24)27-20(4,5)6)14-11-12-15-25-16-18(23)26-8-2/h7H,1,8-16H2,2-6H3
InChIKeyMSVRKGSBIDRXHW-UHFFFAOYSA-N
XLogP4.01
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-acetyl-2-[4-(2-ethoxy-2-oxoethoxy)butyl]hept-6-enoate?
The IUPAC name of tert-butyl 2-acetyl-2-[4-(2-ethoxy-2-oxoethoxy)butyl]hept-6-enoate (CID 22759253) is tert-butyl 2-acetyl-2-[4-(2-ethoxy-2-oxoethoxy)butyl]hept-6-enoate.
What is the SMILES notation for tert-butyl 2-acetyl-2-[4-(2-ethoxy-2-oxoethoxy)butyl]hept-6-enoate?
The canonical SMILES for tert-butyl 2-acetyl-2-[4-(2-ethoxy-2-oxoethoxy)butyl]hept-6-enoate is C=CCCCC(CCCCOCC(=O)OCC)(C(C)=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-acetyl-2-[4-(2-ethoxy-2-oxoethoxy)butyl]hept-6-enoate?
The InChIKey is MSVRKGSBIDRXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O6/c1-7-9-10-13-21(17(3)22,19(24)27-20(4,5)6)14-11-12-15-25-16-18(23)26-8-2/h7H,1,8-16H2,2-6H3.
What are the key properties of tert-butyl 2-acetyl-2-[4-(2-ethoxy-2-oxoethoxy)butyl]hept-6-enoate?
tert-butyl 2-acetyl-2-[4-(2-ethoxy-2-oxoethoxy)butyl]hept-6-enoate has a molecular weight of 384.51 g/mol, XLogP of 4.01, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-acetyl-2-[4-(2-ethoxy-2-oxoethoxy)butyl]hept-6-enoate is sourced from PubChem (CID 22759253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).