tert-butyl 2,6,6-trimethyl-2-[2,6,6-trimethyl-2-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)-1-bicyclo[3.1.1]heptanyl]bicyclo[3.1.1]heptane-1-carboxylate;2-methylprop-2-enoic acid

C39H64O4 — CID 70178895

IUPACtert-butyl 2,6,6-trimethyl-2-[2,6,6-trimethyl-2-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)-1-bicyclo[3.1.1]heptanyl]bicyclo[3.1.1]heptane-1-carboxylate;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.CC(C)(C)OC(=O)C12CC(CCC1(C)C13CC(CCC1(C)C1(C)CCC4CC1C4(C)C)C3(C)C)C2(C)C
InChIInChI=1S/C35H58O2.C4H6O2/c1-27(2,3)37-26(36)34-20-23(29(34,6)7)15-18-33(34,12)35-21-24(30(35,8)9)14-17-32(35,11)31(10)16-13-22-19-25(31)28(22,4)5;1-3(2)4(5)6/h22-25H,13-21H2,1-12H3;1H2,2H3,(H,5,6)
InChIKeyVTXYUCVNIAWASQ-UHFFFAOYSA-N
MW596.94 g/mol
LogP10.10
Rot. Bonds4

About tert-butyl 2,6,6-trimethyl-2-[2,6,6-trimethyl-2-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)-1-bicyclo[3.1.1]heptanyl]bicyclo[3.1.1]heptane-1-carboxylate;2-methylprop-2-enoic acid

tert-butyl 2,6,6-trimethyl-2-[2,6,6-trimethyl-2-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)-1-bicyclo[3.1.1]heptanyl]bicyclo[3.1.1]heptane-1-carboxylate;2-methylprop-2-enoic acid (PubChem CID 70178895) has the molecular formula C39H64O4 and a molecular weight of 596.94 g/mol. Its IUPAC name is tert-butyl 2,6,6-trimethyl-2-[2,6,6-trimethyl-2-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)-1-bicyclo[3.1.1]heptanyl]bicyclo[3.1.1]heptane-1-carboxylate;2-methylprop-2-enoic acid.

Molecular Properties

Compound Nametert-butyl 2,6,6-trimethyl-2-[2,6,6-trimethyl-2-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)-1-bicyclo[3.1.1]heptanyl]bicyclo[3.1.1]heptane-1-carboxylate;2-methylprop-2-enoic acid
PubChem CID70178895
Molecular FormulaC39H64O4
Molecular Weight596.94 g/mol
Exact Mass596.48
IUPAC Nametert-butyl 2,6,6-trimethyl-2-[2,6,6-trimethyl-2-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)-1-bicyclo[3.1.1]heptanyl]bicyclo[3.1.1]heptane-1-carboxylate;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.CC(C)(C)OC(=O)C12CC(CCC1(C)C13CC(CCC1(C)C1(C)CCC4CC1C4(C)C)C3(C)C)C2(C)C
InChIInChI=1S/C35H58O2.C4H6O2/c1-27(2,3)37-26(36)34-20-23(29(34,6)7)15-18-33(34,12)35-21-24(30(35,8)9)14-17-32(35,11)31(10)16-13-22-19-25(31)28(22,4)5;1-3(2)4(5)6/h22-25H,13-21H2,1-12H3;1H2,2H3,(H,5,6)
InChIKeyVTXYUCVNIAWASQ-UHFFFAOYSA-N
XLogP10.10
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.94
LogP ≤ 510.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl 2,6,6-trimethyl-2-[2,6,6-trimethyl-2-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)-1-bicyclo[3.1.1]heptanyl]bicyclo[3.1.1]heptane-1-carboxylate;2-methylprop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,6,6-trimethyl-2-[2,6,6-trimethyl-2-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)-1-bicyclo[3.1.1]heptanyl]bicyclo[3.1.1]heptane-1-carboxylate;2-methylprop-2-enoic acid?
The IUPAC name of tert-butyl 2,6,6-trimethyl-2-[2,6,6-trimethyl-2-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)-1-bicyclo[3.1.1]heptanyl]bicyclo[3.1.1]heptane-1-carboxylate;2-methylprop-2-enoic acid (CID 70178895) is tert-butyl 2,6,6-trimethyl-2-[2,6,6-trimethyl-2-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)-1-bicyclo[3.1.1]heptanyl]bicyclo[3.1.1]heptane-1-carboxylate;2-methylprop-2-enoic acid.
What is the SMILES notation for tert-butyl 2,6,6-trimethyl-2-[2,6,6-trimethyl-2-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)-1-bicyclo[3.1.1]heptanyl]bicyclo[3.1.1]heptane-1-carboxylate;2-methylprop-2-enoic acid?
The canonical SMILES for tert-butyl 2,6,6-trimethyl-2-[2,6,6-trimethyl-2-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)-1-bicyclo[3.1.1]heptanyl]bicyclo[3.1.1]heptane-1-carboxylate;2-methylprop-2-enoic acid is C=C(C)C(=O)O.CC(C)(C)OC(=O)C12CC(CCC1(C)C13CC(CCC1(C)C1(C)CCC4CC1C4(C)C)C3(C)C)C2(C)C.
What is the InChIKey of tert-butyl 2,6,6-trimethyl-2-[2,6,6-trimethyl-2-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)-1-bicyclo[3.1.1]heptanyl]bicyclo[3.1.1]heptane-1-carboxylate;2-methylprop-2-enoic acid?
The InChIKey is VTXYUCVNIAWASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H58O2.C4H6O2/c1-27(2,3)37-26(36)34-20-23(29(34,6)7)15-18-33(34,12)35-21-24(30(35,8)9)14-17-32(35,11)31(10)16-13-22-19-25(31)28(22,4)5;1-3(2)4(5)6/h22-25H,13-21H2,1-12H3;1H2,2H3,(H,5,6).
What are the key properties of tert-butyl 2,6,6-trimethyl-2-[2,6,6-trimethyl-2-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)-1-bicyclo[3.1.1]heptanyl]bicyclo[3.1.1]heptane-1-carboxylate;2-methylprop-2-enoic acid?
tert-butyl 2,6,6-trimethyl-2-[2,6,6-trimethyl-2-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)-1-bicyclo[3.1.1]heptanyl]bicyclo[3.1.1]heptane-1-carboxylate;2-methylprop-2-enoic acid has a molecular weight of 596.94 g/mol, XLogP of 10.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,6,6-trimethyl-2-[2,6,6-trimethyl-2-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)-1-bicyclo[3.1.1]heptanyl]bicyclo[3.1.1]heptane-1-carboxylate;2-methylprop-2-enoic acid is sourced from PubChem (CID 70178895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).