tert-butyl 4-(cyclohex-2-en-1-ylmethoxy)-5,5-dimethyl-2-oxofuran-3-carboxylate

C18H26O5 — CID 53468891

IUPACtert-butyl 4-(cyclohex-2-en-1-ylmethoxy)-5,5-dimethyl-2-oxofuran-3-carboxylate
SMILESCC(C)(C)OC(=O)C1=C(OCC2C=CCCC2)C(C)(C)OC1=O
InChIInChI=1S/C18H26O5/c1-17(2,3)22-15(19)13-14(18(4,5)23-16(13)20)21-11-12-9-7-6-8-10-12/h7,9,12H,6,8,10-11H2,1-5H3
InChIKeyIZKZNBLGLLKQGA-UHFFFAOYSA-N
MW322.40 g/mol
LogP3.29
Rot. Bonds4

About tert-butyl 4-(cyclohex-2-en-1-ylmethoxy)-5,5-dimethyl-2-oxofuran-3-carboxylate

tert-butyl 4-(cyclohex-2-en-1-ylmethoxy)-5,5-dimethyl-2-oxofuran-3-carboxylate (PubChem CID 53468891) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is tert-butyl 4-(cyclohex-2-en-1-ylmethoxy)-5,5-dimethyl-2-oxofuran-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(cyclohex-2-en-1-ylmethoxy)-5,5-dimethyl-2-oxofuran-3-carboxylate
PubChem CID53468891
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Nametert-butyl 4-(cyclohex-2-en-1-ylmethoxy)-5,5-dimethyl-2-oxofuran-3-carboxylate
SMILESCC(C)(C)OC(=O)C1=C(OCC2C=CCCC2)C(C)(C)OC1=O
InChIInChI=1S/C18H26O5/c1-17(2,3)22-15(19)13-14(18(4,5)23-16(13)20)21-11-12-9-7-6-8-10-12/h7,9,12H,6,8,10-11H2,1-5H3
InChIKeyIZKZNBLGLLKQGA-UHFFFAOYSA-N
XLogP3.29
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(cyclohex-2-en-1-ylmethoxy)-5,5-dimethyl-2-oxofuran-3-carboxylate?
The IUPAC name of tert-butyl 4-(cyclohex-2-en-1-ylmethoxy)-5,5-dimethyl-2-oxofuran-3-carboxylate (CID 53468891) is tert-butyl 4-(cyclohex-2-en-1-ylmethoxy)-5,5-dimethyl-2-oxofuran-3-carboxylate.
What is the SMILES notation for tert-butyl 4-(cyclohex-2-en-1-ylmethoxy)-5,5-dimethyl-2-oxofuran-3-carboxylate?
The canonical SMILES for tert-butyl 4-(cyclohex-2-en-1-ylmethoxy)-5,5-dimethyl-2-oxofuran-3-carboxylate is CC(C)(C)OC(=O)C1=C(OCC2C=CCCC2)C(C)(C)OC1=O.
What is the InChIKey of tert-butyl 4-(cyclohex-2-en-1-ylmethoxy)-5,5-dimethyl-2-oxofuran-3-carboxylate?
The InChIKey is IZKZNBLGLLKQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O5/c1-17(2,3)22-15(19)13-14(18(4,5)23-16(13)20)21-11-12-9-7-6-8-10-12/h7,9,12H,6,8,10-11H2,1-5H3.
What are the key properties of tert-butyl 4-(cyclohex-2-en-1-ylmethoxy)-5,5-dimethyl-2-oxofuran-3-carboxylate?
tert-butyl 4-(cyclohex-2-en-1-ylmethoxy)-5,5-dimethyl-2-oxofuran-3-carboxylate has a molecular weight of 322.40 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(cyclohex-2-en-1-ylmethoxy)-5,5-dimethyl-2-oxofuran-3-carboxylate is sourced from PubChem (CID 53468891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).