(1S)-2-ethyl-6,6-dimethyl-4-propan-2-ylidenebicyclo[3.1.0]hexane

C13H22 — CID 58868643

IUPAC(1S)-2-ethyl-6,6-dimethyl-4-propan-2-ylidenebicyclo[3.1.0]hexane
SMILESCCC1CC(=C(C)C)C2[C@H]1C2(C)C
InChIInChI=1S/C13H22/c1-6-9-7-10(8(2)3)12-11(9)13(12,4)5/h9,11-12H,6-7H2,1-5H3/t9?,11-,12?/m0/s1
InChIKeyUFZPXJBHNNNJDH-ZYXZCXLHSA-N
MW178.32 g/mol
LogP4.02
Rot. Bonds1

About (1S)-2-ethyl-6,6-dimethyl-4-propan-2-ylidenebicyclo[3.1.0]hexane

(1S)-2-ethyl-6,6-dimethyl-4-propan-2-ylidenebicyclo[3.1.0]hexane (PubChem CID 58868643) has the molecular formula C13H22 and a molecular weight of 178.32 g/mol. Its IUPAC name is (1S)-2-ethyl-6,6-dimethyl-4-propan-2-ylidenebicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1S)-2-ethyl-6,6-dimethyl-4-propan-2-ylidenebicyclo[3.1.0]hexane
PubChem CID58868643
Molecular FormulaC13H22
Molecular Weight178.32 g/mol
Exact Mass178.17
IUPAC Name(1S)-2-ethyl-6,6-dimethyl-4-propan-2-ylidenebicyclo[3.1.0]hexane
SMILESCCC1CC(=C(C)C)C2[C@H]1C2(C)C
InChIInChI=1S/C13H22/c1-6-9-7-10(8(2)3)12-11(9)13(12,4)5/h9,11-12H,6-7H2,1-5H3/t9?,11-,12?/m0/s1
InChIKeyUFZPXJBHNNNJDH-ZYXZCXLHSA-N
XLogP4.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.32
LogP ≤ 54.02
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 (1S)-2-ethyl-6,6-dimethyl-4-propan-2-ylidenebicyclo[3.1.0]hexane?
The IUPAC name of (1S)-2-ethyl-6,6-dimethyl-4-propan-2-ylidenebicyclo[3.1.0]hexane (CID 58868643) is (1S)-2-ethyl-6,6-dimethyl-4-propan-2-ylidenebicyclo[3.1.0]hexane.
What is the SMILES notation for (1S)-2-ethyl-6,6-dimethyl-4-propan-2-ylidenebicyclo[3.1.0]hexane?
The canonical SMILES for (1S)-2-ethyl-6,6-dimethyl-4-propan-2-ylidenebicyclo[3.1.0]hexane is CCC1CC(=C(C)C)C2[C@H]1C2(C)C.
What is the InChIKey of (1S)-2-ethyl-6,6-dimethyl-4-propan-2-ylidenebicyclo[3.1.0]hexane?
The InChIKey is UFZPXJBHNNNJDH-ZYXZCXLHSA-N. The full InChI is InChI=1S/C13H22/c1-6-9-7-10(8(2)3)12-11(9)13(12,4)5/h9,11-12H,6-7H2,1-5H3/t9?,11-,12?/m0/s1.
What are the key properties of (1S)-2-ethyl-6,6-dimethyl-4-propan-2-ylidenebicyclo[3.1.0]hexane?
(1S)-2-ethyl-6,6-dimethyl-4-propan-2-ylidenebicyclo[3.1.0]hexane has a molecular weight of 178.32 g/mol, XLogP of 4.02, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-ethyl-6,6-dimethyl-4-propan-2-ylidenebicyclo[3.1.0]hexane is sourced from PubChem (CID 58868643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).