[(3R)-6,6-dimethylhept-1-en-3-yl] 3,3-dimethylbutanoate

C15H28O2 — CID 134862196

IUPAC[(3R)-6,6-dimethylhept-1-en-3-yl] 3,3-dimethylbutanoate
SMILESC=C[C@@H](CCC(C)(C)C)OC(=O)CC(C)(C)C
InChIInChI=1S/C15H28O2/c1-8-12(9-10-14(2,3)4)17-13(16)11-15(5,6)7/h8,12H,1,9-11H2,2-7H3/t12-/m0/s1
InChIKeyIJEWFDFLMHYXRN-LBPRGKRZSA-N
MW240.39 g/mol
LogP4.35
Rot. Bonds5

About [(3R)-6,6-dimethylhept-1-en-3-yl] 3,3-dimethylbutanoate

[(3R)-6,6-dimethylhept-1-en-3-yl] 3,3-dimethylbutanoate (PubChem CID 134862196) has the molecular formula C15H28O2 and a molecular weight of 240.39 g/mol. Its IUPAC name is [(3R)-6,6-dimethylhept-1-en-3-yl] 3,3-dimethylbutanoate.

Molecular Properties

Compound Name[(3R)-6,6-dimethylhept-1-en-3-yl] 3,3-dimethylbutanoate
PubChem CID134862196
Molecular FormulaC15H28O2
Molecular Weight240.39 g/mol
Exact Mass240.21
IUPAC Name[(3R)-6,6-dimethylhept-1-en-3-yl] 3,3-dimethylbutanoate
SMILESC=C[C@@H](CCC(C)(C)C)OC(=O)CC(C)(C)C
InChIInChI=1S/C15H28O2/c1-8-12(9-10-14(2,3)4)17-13(16)11-15(5,6)7/h8,12H,1,9-11H2,2-7H3/t12-/m0/s1
InChIKeyIJEWFDFLMHYXRN-LBPRGKRZSA-N
XLogP4.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 54.35
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 [(3R)-6,6-dimethylhept-1-en-3-yl] 3,3-dimethylbutanoate?
The IUPAC name of [(3R)-6,6-dimethylhept-1-en-3-yl] 3,3-dimethylbutanoate (CID 134862196) is [(3R)-6,6-dimethylhept-1-en-3-yl] 3,3-dimethylbutanoate.
What is the SMILES notation for [(3R)-6,6-dimethylhept-1-en-3-yl] 3,3-dimethylbutanoate?
The canonical SMILES for [(3R)-6,6-dimethylhept-1-en-3-yl] 3,3-dimethylbutanoate is C=C[C@@H](CCC(C)(C)C)OC(=O)CC(C)(C)C.
What is the InChIKey of [(3R)-6,6-dimethylhept-1-en-3-yl] 3,3-dimethylbutanoate?
The InChIKey is IJEWFDFLMHYXRN-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H28O2/c1-8-12(9-10-14(2,3)4)17-13(16)11-15(5,6)7/h8,12H,1,9-11H2,2-7H3/t12-/m0/s1.
What are the key properties of [(3R)-6,6-dimethylhept-1-en-3-yl] 3,3-dimethylbutanoate?
[(3R)-6,6-dimethylhept-1-en-3-yl] 3,3-dimethylbutanoate has a molecular weight of 240.39 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-6,6-dimethylhept-1-en-3-yl] 3,3-dimethylbutanoate is sourced from PubChem (CID 134862196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).