[(1S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]hept-2-enyl] prop-2-enoate

C13H18O2 — CID 126578922

IUPAC[(1S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]hept-2-enyl] prop-2-enoate
SMILESC=CC(=O)OC1=C(C)[C@H]2C[C@@H](C1)C2(C)C
InChIInChI=1S/C13H18O2/c1-5-12(14)15-11-7-9-6-10(8(11)2)13(9,3)4/h5,9-10H,1,6-7H2,2-4H3/t9-,10+/m0/s1
InChIKeyIYEYJWMLRGJGAE-VHSXEESVSA-N
MW206.28 g/mol
LogP3.06
Rot. Bonds2

About [(1S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]hept-2-enyl] prop-2-enoate

[(1S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]hept-2-enyl] prop-2-enoate (PubChem CID 126578922) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is [(1S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]hept-2-enyl] prop-2-enoate.

Molecular Properties

Compound Name[(1S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]hept-2-enyl] prop-2-enoate
PubChem CID126578922
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name[(1S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]hept-2-enyl] prop-2-enoate
SMILESC=CC(=O)OC1=C(C)[C@H]2C[C@@H](C1)C2(C)C
InChIInChI=1S/C13H18O2/c1-5-12(14)15-11-7-9-6-10(8(11)2)13(9,3)4/h5,9-10H,1,6-7H2,2-4H3/t9-,10+/m0/s1
InChIKeyIYEYJWMLRGJGAE-VHSXEESVSA-N
XLogP3.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 53.06
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 [(1S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]hept-2-enyl] prop-2-enoate?
The IUPAC name of [(1S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]hept-2-enyl] prop-2-enoate (CID 126578922) is [(1S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]hept-2-enyl] prop-2-enoate.
What is the SMILES notation for [(1S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]hept-2-enyl] prop-2-enoate?
The canonical SMILES for [(1S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]hept-2-enyl] prop-2-enoate is C=CC(=O)OC1=C(C)[C@H]2C[C@@H](C1)C2(C)C.
What is the InChIKey of [(1S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]hept-2-enyl] prop-2-enoate?
The InChIKey is IYEYJWMLRGJGAE-VHSXEESVSA-N. The full InChI is InChI=1S/C13H18O2/c1-5-12(14)15-11-7-9-6-10(8(11)2)13(9,3)4/h5,9-10H,1,6-7H2,2-4H3/t9-,10+/m0/s1.
What are the key properties of [(1S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]hept-2-enyl] prop-2-enoate?
[(1S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]hept-2-enyl] prop-2-enoate has a molecular weight of 206.28 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]hept-2-enyl] prop-2-enoate is sourced from PubChem (CID 126578922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).