ethyl (1S,6S)-7-methylbicyclo[4.1.0]heptane-7-carboxylate

C11H18O2 — CID 6932755

IUPACethyl (1S,6S)-7-methylbicyclo[4.1.0]heptane-7-carboxylate
SMILESCCOC(=O)C1(C)[C@H]2CCCC[C@@H]21
InChIInChI=1S/C11H18O2/c1-3-13-10(12)11(2)8-6-4-5-7-9(8)11/h8-9H,3-7H2,1-2H3/t8-,9-/m0/s1
InChIKeyLFYADSLAAFJZRH-IUCAKERBSA-N
MW182.26 g/mol
LogP2.38
Rot. Bonds2

About ethyl (1S,6S)-7-methylbicyclo[4.1.0]heptane-7-carboxylate

ethyl (1S,6S)-7-methylbicyclo[4.1.0]heptane-7-carboxylate (PubChem CID 6932755) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is ethyl (1S,6S)-7-methylbicyclo[4.1.0]heptane-7-carboxylate.

Molecular Properties

Compound Nameethyl (1S,6S)-7-methylbicyclo[4.1.0]heptane-7-carboxylate
PubChem CID6932755
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Nameethyl (1S,6S)-7-methylbicyclo[4.1.0]heptane-7-carboxylate
SMILESCCOC(=O)C1(C)[C@H]2CCCC[C@@H]21
InChIInChI=1S/C11H18O2/c1-3-13-10(12)11(2)8-6-4-5-7-9(8)11/h8-9H,3-7H2,1-2H3/t8-,9-/m0/s1
InChIKeyLFYADSLAAFJZRH-IUCAKERBSA-N
XLogP2.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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ethyl (1S,3aR,6aR)-2-benzoyl-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carboxylate
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CID 14817744
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cis-ethyl (1R,2S)-1-(aminomethyl)-2-cyclopropylcyclopropane-1-carboxylate
CID 129415808
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cis-(1S,2R)-2-ethoxycarbonyl-1,2-dimethylcyclohexane-1-carboxylic acid
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ethyl 1-fluoro-2-hydroxycyclohexane-1-carboxylate
CID 19783078
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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,6S)-7-methylbicyclo[4.1.0]heptane-7-carboxylate?
The IUPAC name of ethyl (1S,6S)-7-methylbicyclo[4.1.0]heptane-7-carboxylate (CID 6932755) is ethyl (1S,6S)-7-methylbicyclo[4.1.0]heptane-7-carboxylate.
What is the SMILES notation for ethyl (1S,6S)-7-methylbicyclo[4.1.0]heptane-7-carboxylate?
The canonical SMILES for ethyl (1S,6S)-7-methylbicyclo[4.1.0]heptane-7-carboxylate is CCOC(=O)C1(C)[C@H]2CCCC[C@@H]21.
What is the InChIKey of ethyl (1S,6S)-7-methylbicyclo[4.1.0]heptane-7-carboxylate?
The InChIKey is LFYADSLAAFJZRH-IUCAKERBSA-N. The full InChI is InChI=1S/C11H18O2/c1-3-13-10(12)11(2)8-6-4-5-7-9(8)11/h8-9H,3-7H2,1-2H3/t8-,9-/m0/s1.
What are the key properties of ethyl (1S,6S)-7-methylbicyclo[4.1.0]heptane-7-carboxylate?
ethyl (1S,6S)-7-methylbicyclo[4.1.0]heptane-7-carboxylate has a molecular weight of 182.26 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,6S)-7-methylbicyclo[4.1.0]heptane-7-carboxylate is sourced from PubChem (CID 6932755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).