[(1S,5R,6S)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl] 3-methylbutanoate

C15H24O2 — CID 162874495

IUPAC[(1S,5R,6S)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl] 3-methylbutanoate
SMILESCC1=CC[C@H]2[C@H](OC(=O)CC(C)C)[C@@H]1C2(C)C
InChIInChI=1S/C15H24O2/c1-9(2)8-12(16)17-14-11-7-6-10(3)13(14)15(11,4)5/h6,9,11,13-14H,7-8H2,1-5H3/t11-,13+,14-/m0/s1
InChIKeyVCFDIPBWQNPUTA-YUTCNCBUSA-N
MW236.35 g/mol
LogP3.57
Rot. Bonds3

About [(1S,5R,6S)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl] 3-methylbutanoate

[(1S,5R,6S)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl] 3-methylbutanoate (PubChem CID 162874495) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is [(1S,5R,6S)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl] 3-methylbutanoate.

Molecular Properties

Compound Name[(1S,5R,6S)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl] 3-methylbutanoate
PubChem CID162874495
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name[(1S,5R,6S)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl] 3-methylbutanoate
SMILESCC1=CC[C@H]2[C@H](OC(=O)CC(C)C)[C@@H]1C2(C)C
InChIInChI=1S/C15H24O2/c1-9(2)8-12(16)17-14-11-7-6-10(3)13(14)15(11,4)5/h6,9,11,13-14H,7-8H2,1-5H3/t11-,13+,14-/m0/s1
InChIKeyVCFDIPBWQNPUTA-YUTCNCBUSA-N
XLogP3.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,5R,6S)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl] 3-methylbutanoate?
The IUPAC name of [(1S,5R,6S)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl] 3-methylbutanoate (CID 162874495) is [(1S,5R,6S)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl] 3-methylbutanoate.
What is the SMILES notation for [(1S,5R,6S)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl] 3-methylbutanoate?
The canonical SMILES for [(1S,5R,6S)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl] 3-methylbutanoate is CC1=CC[C@H]2[C@H](OC(=O)CC(C)C)[C@@H]1C2(C)C.
What is the InChIKey of [(1S,5R,6S)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl] 3-methylbutanoate?
The InChIKey is VCFDIPBWQNPUTA-YUTCNCBUSA-N. The full InChI is InChI=1S/C15H24O2/c1-9(2)8-12(16)17-14-11-7-6-10(3)13(14)15(11,4)5/h6,9,11,13-14H,7-8H2,1-5H3/t11-,13+,14-/m0/s1.
What are the key properties of [(1S,5R,6S)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl] 3-methylbutanoate?
[(1S,5R,6S)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl] 3-methylbutanoate has a molecular weight of 236.35 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R,6S)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl] 3-methylbutanoate is sourced from PubChem (CID 162874495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).