(1R,3S,5S)-3-ethyl-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane

C12H20 — CID 90954525

IUPAC(1R,3S,5S)-3-ethyl-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane
SMILESC=C1[C@@H](CC)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C12H20/c1-5-9-6-10-7-11(8(9)2)12(10,3)4/h9-11H,2,5-7H2,1,3-4H3/t9-,10-,11-/m0/s1
InChIKeyQNJYCRVRFQHCLX-DCAQKATOSA-N
MW164.29 g/mol
LogP3.63
Rot. Bonds1

About (1R,3S,5S)-3-ethyl-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane

(1R,3S,5S)-3-ethyl-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane (PubChem CID 90954525) has the molecular formula C12H20 and a molecular weight of 164.29 g/mol. Its IUPAC name is (1R,3S,5S)-3-ethyl-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane.

Molecular Properties

Compound Name(1R,3S,5S)-3-ethyl-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane
PubChem CID90954525
Molecular FormulaC12H20
Molecular Weight164.29 g/mol
Exact Mass164.16
IUPAC Name(1R,3S,5S)-3-ethyl-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane
SMILESC=C1[C@@H](CC)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C12H20/c1-5-9-6-10-7-11(8(9)2)12(10,3)4/h9-11H,2,5-7H2,1,3-4H3/t9-,10-,11-/m0/s1
InChIKeyQNJYCRVRFQHCLX-DCAQKATOSA-N
XLogP3.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.29
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 (1R,3S,5S)-3-ethyl-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane?
The IUPAC name of (1R,3S,5S)-3-ethyl-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane (CID 90954525) is (1R,3S,5S)-3-ethyl-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane.
What is the SMILES notation for (1R,3S,5S)-3-ethyl-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane?
The canonical SMILES for (1R,3S,5S)-3-ethyl-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane is C=C1[C@@H](CC)C[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of (1R,3S,5S)-3-ethyl-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane?
The InChIKey is QNJYCRVRFQHCLX-DCAQKATOSA-N. The full InChI is InChI=1S/C12H20/c1-5-9-6-10-7-11(8(9)2)12(10,3)4/h9-11H,2,5-7H2,1,3-4H3/t9-,10-,11-/m0/s1.
What are the key properties of (1R,3S,5S)-3-ethyl-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane?
(1R,3S,5S)-3-ethyl-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane has a molecular weight of 164.29 g/mol, XLogP of 3.63, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5S)-3-ethyl-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane is sourced from PubChem (CID 90954525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).