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

C15H24O2 — CID 529750

IUPAC(2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl) 3-methylbutanoate
SMILESCC1=CCC2C(OC(=O)CC(C)C)C1C2(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
InChIKeyVCFDIPBWQNPUTA-UHFFFAOYSA-N
MW236.35 g/mol
LogP3.57
Rot. Bonds3

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

(2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl) 3-methylbutanoate (PubChem CID 529750) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl) 3-methylbutanoate.

Molecular Properties

Compound Name(2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl) 3-methylbutanoate
PubChem CID529750
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl) 3-methylbutanoate
SMILESCC1=CCC2C(OC(=O)CC(C)C)C1C2(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
InChIKeyVCFDIPBWQNPUTA-UHFFFAOYSA-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 (2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl) 3-methylbutanoate?
The IUPAC name of (2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl) 3-methylbutanoate (CID 529750) is (2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl) 3-methylbutanoate.
What is the SMILES notation for (2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl) 3-methylbutanoate?
The canonical SMILES for (2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl) 3-methylbutanoate is CC1=CCC2C(OC(=O)CC(C)C)C1C2(C)C.
What is the InChIKey of (2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl) 3-methylbutanoate?
The InChIKey is VCFDIPBWQNPUTA-UHFFFAOYSA-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.
What are the key properties of (2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl) 3-methylbutanoate?
(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 (2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl) 3-methylbutanoate is sourced from PubChem (CID 529750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).