ethyl 2-[4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)cyclohex-3-en-1-yl]acetate

C17H28O4 — CID 140917385

IUPACethyl 2-[4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)cyclohex-3-en-1-yl]acetate
SMILESCCOC(=O)CC1CC=C(C2OC(C)(C)C(C)(C)O2)CC1
InChIInChI=1S/C17H28O4/c1-6-19-14(18)11-12-7-9-13(10-8-12)15-20-16(2,3)17(4,5)21-15/h9,12,15H,6-8,10-11H2,1-5H3
InChIKeyWSRZOZBNBIUIQZ-UHFFFAOYSA-N
MW296.41 g/mol
LogP3.60
Rot. Bonds4

About ethyl 2-[4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)cyclohex-3-en-1-yl]acetate

ethyl 2-[4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)cyclohex-3-en-1-yl]acetate (PubChem CID 140917385) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is ethyl 2-[4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)cyclohex-3-en-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)cyclohex-3-en-1-yl]acetate
PubChem CID140917385
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Nameethyl 2-[4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)cyclohex-3-en-1-yl]acetate
SMILESCCOC(=O)CC1CC=C(C2OC(C)(C)C(C)(C)O2)CC1
InChIInChI=1S/C17H28O4/c1-6-19-14(18)11-12-7-9-13(10-8-12)15-20-16(2,3)17(4,5)21-15/h9,12,15H,6-8,10-11H2,1-5H3
InChIKeyWSRZOZBNBIUIQZ-UHFFFAOYSA-N
XLogP3.60
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)cyclohex-3-en-1-yl]acetate?
The IUPAC name of ethyl 2-[4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)cyclohex-3-en-1-yl]acetate (CID 140917385) is ethyl 2-[4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)cyclohex-3-en-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)cyclohex-3-en-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)cyclohex-3-en-1-yl]acetate is CCOC(=O)CC1CC=C(C2OC(C)(C)C(C)(C)O2)CC1.
What is the InChIKey of ethyl 2-[4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)cyclohex-3-en-1-yl]acetate?
The InChIKey is WSRZOZBNBIUIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O4/c1-6-19-14(18)11-12-7-9-13(10-8-12)15-20-16(2,3)17(4,5)21-15/h9,12,15H,6-8,10-11H2,1-5H3.
What are the key properties of ethyl 2-[4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)cyclohex-3-en-1-yl]acetate?
ethyl 2-[4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)cyclohex-3-en-1-yl]acetate has a molecular weight of 296.41 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)cyclohex-3-en-1-yl]acetate is sourced from PubChem (CID 140917385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).