[(1S,6S)-7,7-dimethyl-3-bicyclo[4.1.0]hept-3-enyl]methyl 2,2-dimethylpropanoate

C15H24O2 — CID 98167875

IUPAC[(1S,6S)-7,7-dimethyl-3-bicyclo[4.1.0]hept-3-enyl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC1=CC[C@H]2[C@H](C1)C2(C)C
InChIInChI=1S/C15H24O2/c1-14(2,3)13(16)17-9-10-6-7-11-12(8-10)15(11,4)5/h6,11-12H,7-9H2,1-5H3/t11-,12-/m0/s1
InChIKeyZMMCKTGRRVVQIW-RYUDHWBXSA-N
MW236.35 g/mol
LogP3.57
Rot. Bonds2

About [(1S,6S)-7,7-dimethyl-3-bicyclo[4.1.0]hept-3-enyl]methyl 2,2-dimethylpropanoate

[(1S,6S)-7,7-dimethyl-3-bicyclo[4.1.0]hept-3-enyl]methyl 2,2-dimethylpropanoate (PubChem CID 98167875) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is [(1S,6S)-7,7-dimethyl-3-bicyclo[4.1.0]hept-3-enyl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1S,6S)-7,7-dimethyl-3-bicyclo[4.1.0]hept-3-enyl]methyl 2,2-dimethylpropanoate
PubChem CID98167875
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name[(1S,6S)-7,7-dimethyl-3-bicyclo[4.1.0]hept-3-enyl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC1=CC[C@H]2[C@H](C1)C2(C)C
InChIInChI=1S/C15H24O2/c1-14(2,3)13(16)17-9-10-6-7-11-12(8-10)15(11,4)5/h6,11-12H,7-9H2,1-5H3/t11-,12-/m0/s1
InChIKeyZMMCKTGRRVVQIW-RYUDHWBXSA-N
XLogP3.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
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,6S)-7,7-dimethyl-3-bicyclo[4.1.0]hept-3-enyl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(1S,6S)-7,7-dimethyl-3-bicyclo[4.1.0]hept-3-enyl]methyl 2,2-dimethylpropanoate (CID 98167875) is [(1S,6S)-7,7-dimethyl-3-bicyclo[4.1.0]hept-3-enyl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(1S,6S)-7,7-dimethyl-3-bicyclo[4.1.0]hept-3-enyl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(1S,6S)-7,7-dimethyl-3-bicyclo[4.1.0]hept-3-enyl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCC1=CC[C@H]2[C@H](C1)C2(C)C.
What is the InChIKey of [(1S,6S)-7,7-dimethyl-3-bicyclo[4.1.0]hept-3-enyl]methyl 2,2-dimethylpropanoate?
The InChIKey is ZMMCKTGRRVVQIW-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H24O2/c1-14(2,3)13(16)17-9-10-6-7-11-12(8-10)15(11,4)5/h6,11-12H,7-9H2,1-5H3/t11-,12-/m0/s1.
What are the key properties of [(1S,6S)-7,7-dimethyl-3-bicyclo[4.1.0]hept-3-enyl]methyl 2,2-dimethylpropanoate?
[(1S,6S)-7,7-dimethyl-3-bicyclo[4.1.0]hept-3-enyl]methyl 2,2-dimethylpropanoate has a molecular weight of 236.35 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6S)-7,7-dimethyl-3-bicyclo[4.1.0]hept-3-enyl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 98167875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).