(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl 3-methylbutanoate

C15H24O2 — CID 5319992

IUPAC(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl 3-methylbutanoate
SMILESCC(C)CC(=O)OCC1=CCC2CC1C2(C)C
InChIInChI=1S/C15H24O2/c1-10(2)7-14(16)17-9-11-5-6-12-8-13(11)15(12,3)4/h5,10,12-13H,6-9H2,1-4H3
InChIKeyTVGPYTOYKLZBPA-UHFFFAOYSA-N
MW236.35 g/mol
LogP3.57
Rot. Bonds4

About (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl 3-methylbutanoate

(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl 3-methylbutanoate (PubChem CID 5319992) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl 3-methylbutanoate.

Molecular Properties

Compound Name(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl 3-methylbutanoate
PubChem CID5319992
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl 3-methylbutanoate
SMILESCC(C)CC(=O)OCC1=CCC2CC1C2(C)C
InChIInChI=1S/C15H24O2/c1-10(2)7-14(16)17-9-11-5-6-12-8-13(11)15(12,3)4/h5,10,12-13H,6-9H2,1-4H3
InChIKeyTVGPYTOYKLZBPA-UHFFFAOYSA-N
XLogP3.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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 (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl 3-methylbutanoate?
The IUPAC name of (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl 3-methylbutanoate (CID 5319992) is (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl 3-methylbutanoate.
What is the SMILES notation for (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl 3-methylbutanoate?
The canonical SMILES for (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl 3-methylbutanoate is CC(C)CC(=O)OCC1=CCC2CC1C2(C)C.
What is the InChIKey of (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl 3-methylbutanoate?
The InChIKey is TVGPYTOYKLZBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2/c1-10(2)7-14(16)17-9-11-5-6-12-8-13(11)15(12,3)4/h5,10,12-13H,6-9H2,1-4H3.
What are the key properties of (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl 3-methylbutanoate?
(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl 3-methylbutanoate has a molecular weight of 236.35 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl 3-methylbutanoate is sourced from PubChem (CID 5319992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).