tert-butyl 4-(2,4,4,5-tetramethyl-1,3-dioxolan-2-yl)cyclohex-3-ene-1-carboxylate

C18H30O4 — CID 175599984

IUPACtert-butyl 4-(2,4,4,5-tetramethyl-1,3-dioxolan-2-yl)cyclohex-3-ene-1-carboxylate
SMILESCC1OC(C)(C2=CCC(C(=O)OC(C)(C)C)CC2)OC1(C)C
InChIInChI=1S/C18H30O4/c1-12-17(5,6)22-18(7,20-12)14-10-8-13(9-11-14)15(19)21-16(2,3)4/h10,12-13H,8-9,11H2,1-7H3
InChIKeyISRKSWACCCGPGU-UHFFFAOYSA-N
MW310.43 g/mol
LogP3.98
Rot. Bonds2

About tert-butyl 4-(2,4,4,5-tetramethyl-1,3-dioxolan-2-yl)cyclohex-3-ene-1-carboxylate

tert-butyl 4-(2,4,4,5-tetramethyl-1,3-dioxolan-2-yl)cyclohex-3-ene-1-carboxylate (PubChem CID 175599984) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is tert-butyl 4-(2,4,4,5-tetramethyl-1,3-dioxolan-2-yl)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2,4,4,5-tetramethyl-1,3-dioxolan-2-yl)cyclohex-3-ene-1-carboxylate
PubChem CID175599984
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Nametert-butyl 4-(2,4,4,5-tetramethyl-1,3-dioxolan-2-yl)cyclohex-3-ene-1-carboxylate
SMILESCC1OC(C)(C2=CCC(C(=O)OC(C)(C)C)CC2)OC1(C)C
InChIInChI=1S/C18H30O4/c1-12-17(5,6)22-18(7,20-12)14-10-8-13(9-11-14)15(19)21-16(2,3)4/h10,12-13H,8-9,11H2,1-7H3
InChIKeyISRKSWACCCGPGU-UHFFFAOYSA-N
XLogP3.98
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 53.98
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 tert-butyl 4-(2,4,4,5-tetramethyl-1,3-dioxolan-2-yl)cyclohex-3-ene-1-carboxylate?
The IUPAC name of tert-butyl 4-(2,4,4,5-tetramethyl-1,3-dioxolan-2-yl)cyclohex-3-ene-1-carboxylate (CID 175599984) is tert-butyl 4-(2,4,4,5-tetramethyl-1,3-dioxolan-2-yl)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2,4,4,5-tetramethyl-1,3-dioxolan-2-yl)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2,4,4,5-tetramethyl-1,3-dioxolan-2-yl)cyclohex-3-ene-1-carboxylate is CC1OC(C)(C2=CCC(C(=O)OC(C)(C)C)CC2)OC1(C)C.
What is the InChIKey of tert-butyl 4-(2,4,4,5-tetramethyl-1,3-dioxolan-2-yl)cyclohex-3-ene-1-carboxylate?
The InChIKey is ISRKSWACCCGPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O4/c1-12-17(5,6)22-18(7,20-12)14-10-8-13(9-11-14)15(19)21-16(2,3)4/h10,12-13H,8-9,11H2,1-7H3.
What are the key properties of tert-butyl 4-(2,4,4,5-tetramethyl-1,3-dioxolan-2-yl)cyclohex-3-ene-1-carboxylate?
tert-butyl 4-(2,4,4,5-tetramethyl-1,3-dioxolan-2-yl)cyclohex-3-ene-1-carboxylate has a molecular weight of 310.43 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2,4,4,5-tetramethyl-1,3-dioxolan-2-yl)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 175599984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).