tert-butyl (1R,6R)-6-methylcyclohex-3-ene-1-carboxylate

C12H20O2 — CID 22213597

IUPACtert-butyl (1R,6R)-6-methylcyclohex-3-ene-1-carboxylate
SMILESC[C@@H]1CC=CC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C12H20O2/c1-9-7-5-6-8-10(9)11(13)14-12(2,3)4/h5-6,9-10H,7-8H2,1-4H3/t9-,10-/m1/s1
InChIKeyPBWNXUNXCJNDNI-NXEZZACHSA-N
MW196.29 g/mol
LogP2.93
Rot. Bonds1

About tert-butyl (1R,6R)-6-methylcyclohex-3-ene-1-carboxylate

tert-butyl (1R,6R)-6-methylcyclohex-3-ene-1-carboxylate (PubChem CID 22213597) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is tert-butyl (1R,6R)-6-methylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,6R)-6-methylcyclohex-3-ene-1-carboxylate
PubChem CID22213597
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Nametert-butyl (1R,6R)-6-methylcyclohex-3-ene-1-carboxylate
SMILESC[C@@H]1CC=CC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C12H20O2/c1-9-7-5-6-8-10(9)11(13)14-12(2,3)4/h5-6,9-10H,7-8H2,1-4H3/t9-,10-/m1/s1
InChIKeyPBWNXUNXCJNDNI-NXEZZACHSA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.93
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 tert-butyl (1R,6R)-6-methylcyclohex-3-ene-1-carboxylate?
The IUPAC name of tert-butyl (1R,6R)-6-methylcyclohex-3-ene-1-carboxylate (CID 22213597) is tert-butyl (1R,6R)-6-methylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for tert-butyl (1R,6R)-6-methylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for tert-butyl (1R,6R)-6-methylcyclohex-3-ene-1-carboxylate is C[C@@H]1CC=CC[C@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1R,6R)-6-methylcyclohex-3-ene-1-carboxylate?
The InChIKey is PBWNXUNXCJNDNI-NXEZZACHSA-N. The full InChI is InChI=1S/C12H20O2/c1-9-7-5-6-8-10(9)11(13)14-12(2,3)4/h5-6,9-10H,7-8H2,1-4H3/t9-,10-/m1/s1.
What are the key properties of tert-butyl (1R,6R)-6-methylcyclohex-3-ene-1-carboxylate?
tert-butyl (1R,6R)-6-methylcyclohex-3-ene-1-carboxylate has a molecular weight of 196.29 g/mol, XLogP of 2.93, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,6R)-6-methylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 22213597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).