methyl (1S,5R)-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carboxylate

C11H16O2 — CID 162623701

IUPACmethyl (1S,5R)-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carboxylate
SMILESCOC(=O)C1=CC[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C11H16O2/c1-11(2)7-4-5-8(9(11)6-7)10(12)13-3/h5,7,9H,4,6H2,1-3H3/t7-,9-/m1/s1
InChIKeyHBIHNNBZGOVTTR-VXNVDRBHSA-N
MW180.25 g/mol
LogP2.15
Rot. Bonds1

About methyl (1S,5R)-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carboxylate

methyl (1S,5R)-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carboxylate (PubChem CID 162623701) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is methyl (1S,5R)-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5R)-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carboxylate
PubChem CID162623701
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Namemethyl (1S,5R)-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carboxylate
SMILESCOC(=O)C1=CC[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C11H16O2/c1-11(2)7-4-5-8(9(11)6-7)10(12)13-3/h5,7,9H,4,6H2,1-3H3/t7-,9-/m1/s1
InChIKeyHBIHNNBZGOVTTR-VXNVDRBHSA-N
XLogP2.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,5R)-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carboxylate?
The IUPAC name of methyl (1S,5R)-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carboxylate (CID 162623701) is methyl (1S,5R)-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1S,5R)-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carboxylate?
The canonical SMILES for methyl (1S,5R)-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carboxylate is COC(=O)C1=CC[C@@H]2C[C@H]1C2(C)C.
What is the InChIKey of methyl (1S,5R)-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carboxylate?
The InChIKey is HBIHNNBZGOVTTR-VXNVDRBHSA-N. The full InChI is InChI=1S/C11H16O2/c1-11(2)7-4-5-8(9(11)6-7)10(12)13-3/h5,7,9H,4,6H2,1-3H3/t7-,9-/m1/s1.
What are the key properties of methyl (1S,5R)-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carboxylate?
methyl (1S,5R)-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carboxylate has a molecular weight of 180.25 g/mol, XLogP of 2.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5R)-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carboxylate is sourced from PubChem (CID 162623701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).