(1R,5S)-6,6-dimethyl-2-propan-2-ylbicyclo[3.1.1]hept-2-ene;ethane

C14H26 — CID 142872108

IUPAC(1R,5S)-6,6-dimethyl-2-propan-2-ylbicyclo[3.1.1]hept-2-ene;ethane
SMILESCC.CC(C)C1=CC[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C12H20.C2H6/c1-8(2)10-6-5-9-7-11(10)12(9,3)4;1-2/h6,8-9,11H,5,7H2,1-4H3;1-2H3/t9-,11-;/m0./s1
InChIKeyZYAFXWBFOXKRLR-ROLPUNSJSA-N
MW194.36 g/mol
LogP4.66
Rot. Bonds1

About (1R,5S)-6,6-dimethyl-2-propan-2-ylbicyclo[3.1.1]hept-2-ene;ethane

(1R,5S)-6,6-dimethyl-2-propan-2-ylbicyclo[3.1.1]hept-2-ene;ethane (PubChem CID 142872108) has the molecular formula C14H26 and a molecular weight of 194.36 g/mol. Its IUPAC name is (1R,5S)-6,6-dimethyl-2-propan-2-ylbicyclo[3.1.1]hept-2-ene;ethane.

Molecular Properties

Compound Name(1R,5S)-6,6-dimethyl-2-propan-2-ylbicyclo[3.1.1]hept-2-ene;ethane
PubChem CID142872108
Molecular FormulaC14H26
Molecular Weight194.36 g/mol
Exact Mass194.20
IUPAC Name(1R,5S)-6,6-dimethyl-2-propan-2-ylbicyclo[3.1.1]hept-2-ene;ethane
SMILESCC.CC(C)C1=CC[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C12H20.C2H6/c1-8(2)10-6-5-9-7-11(10)12(9,3)4;1-2/h6,8-9,11H,5,7H2,1-4H3;1-2H3/t9-,11-;/m0./s1
InChIKeyZYAFXWBFOXKRLR-ROLPUNSJSA-N
XLogP4.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.36
LogP ≤ 54.66
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,5S)-6,6-dimethyl-2-propan-2-ylbicyclo[3.1.1]hept-2-ene;ethane?
The IUPAC name of (1R,5S)-6,6-dimethyl-2-propan-2-ylbicyclo[3.1.1]hept-2-ene;ethane (CID 142872108) is (1R,5S)-6,6-dimethyl-2-propan-2-ylbicyclo[3.1.1]hept-2-ene;ethane.
What is the SMILES notation for (1R,5S)-6,6-dimethyl-2-propan-2-ylbicyclo[3.1.1]hept-2-ene;ethane?
The canonical SMILES for (1R,5S)-6,6-dimethyl-2-propan-2-ylbicyclo[3.1.1]hept-2-ene;ethane is CC.CC(C)C1=CC[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of (1R,5S)-6,6-dimethyl-2-propan-2-ylbicyclo[3.1.1]hept-2-ene;ethane?
The InChIKey is ZYAFXWBFOXKRLR-ROLPUNSJSA-N. The full InChI is InChI=1S/C12H20.C2H6/c1-8(2)10-6-5-9-7-11(10)12(9,3)4;1-2/h6,8-9,11H,5,7H2,1-4H3;1-2H3/t9-,11-;/m0./s1.
What are the key properties of (1R,5S)-6,6-dimethyl-2-propan-2-ylbicyclo[3.1.1]hept-2-ene;ethane?
(1R,5S)-6,6-dimethyl-2-propan-2-ylbicyclo[3.1.1]hept-2-ene;ethane has a molecular weight of 194.36 g/mol, XLogP of 4.66, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-6,6-dimethyl-2-propan-2-ylbicyclo[3.1.1]hept-2-ene;ethane is sourced from PubChem (CID 142872108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).