[(2R,3S)-2,3,6,6-tetramethyl-2-bicyclo[3.1.1]heptanyl] 2-methylprop-2-enoate

C15H24O2 — CID 58325687

IUPAC[(2R,3S)-2,3,6,6-tetramethyl-2-bicyclo[3.1.1]heptanyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@@]1(C)C2CC(C[C@@H]1C)C2(C)C
InChIInChI=1S/C15H24O2/c1-9(2)13(16)17-15(6)10(3)7-11-8-12(15)14(11,4)5/h10-12H,1,7-8H2,2-6H3/t10-,11?,12?,15+/m0/s1
InChIKeyCCCKNBPIQYQDFI-ZIULKBFBSA-N
MW236.35 g/mol
LogP3.57
Rot. Bonds2

About [(2R,3S)-2,3,6,6-tetramethyl-2-bicyclo[3.1.1]heptanyl] 2-methylprop-2-enoate

[(2R,3S)-2,3,6,6-tetramethyl-2-bicyclo[3.1.1]heptanyl] 2-methylprop-2-enoate (PubChem CID 58325687) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is [(2R,3S)-2,3,6,6-tetramethyl-2-bicyclo[3.1.1]heptanyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(2R,3S)-2,3,6,6-tetramethyl-2-bicyclo[3.1.1]heptanyl] 2-methylprop-2-enoate
PubChem CID58325687
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name[(2R,3S)-2,3,6,6-tetramethyl-2-bicyclo[3.1.1]heptanyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@@]1(C)C2CC(C[C@@H]1C)C2(C)C
InChIInChI=1S/C15H24O2/c1-9(2)13(16)17-15(6)10(3)7-11-8-12(15)14(11,4)5/h10-12H,1,7-8H2,2-6H3/t10-,11?,12?,15+/m0/s1
InChIKeyCCCKNBPIQYQDFI-ZIULKBFBSA-N
XLogP3.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2,3,6,6-tetramethyl-2-bicyclo[3.1.1]heptanyl] 2-methylprop-2-enoate?
The IUPAC name of [(2R,3S)-2,3,6,6-tetramethyl-2-bicyclo[3.1.1]heptanyl] 2-methylprop-2-enoate (CID 58325687) is [(2R,3S)-2,3,6,6-tetramethyl-2-bicyclo[3.1.1]heptanyl] 2-methylprop-2-enoate.
What is the SMILES notation for [(2R,3S)-2,3,6,6-tetramethyl-2-bicyclo[3.1.1]heptanyl] 2-methylprop-2-enoate?
The canonical SMILES for [(2R,3S)-2,3,6,6-tetramethyl-2-bicyclo[3.1.1]heptanyl] 2-methylprop-2-enoate is C=C(C)C(=O)O[C@@]1(C)C2CC(C[C@@H]1C)C2(C)C.
What is the InChIKey of [(2R,3S)-2,3,6,6-tetramethyl-2-bicyclo[3.1.1]heptanyl] 2-methylprop-2-enoate?
The InChIKey is CCCKNBPIQYQDFI-ZIULKBFBSA-N. The full InChI is InChI=1S/C15H24O2/c1-9(2)13(16)17-15(6)10(3)7-11-8-12(15)14(11,4)5/h10-12H,1,7-8H2,2-6H3/t10-,11?,12?,15+/m0/s1.
What are the key properties of [(2R,3S)-2,3,6,6-tetramethyl-2-bicyclo[3.1.1]heptanyl] 2-methylprop-2-enoate?
[(2R,3S)-2,3,6,6-tetramethyl-2-bicyclo[3.1.1]heptanyl] 2-methylprop-2-enoate has a molecular weight of 236.35 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2,3,6,6-tetramethyl-2-bicyclo[3.1.1]heptanyl] 2-methylprop-2-enoate is sourced from PubChem (CID 58325687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).