trans-(3S,4R)-3-but-3-enyl-4-ethenyl-1,1-dimethylcyclopentane

C13H22 — CID 135039561

IUPACtrans-(3S,4R)-3-but-3-enyl-4-ethenyl-1,1-dimethylcyclopentane
SMILESC=CCC[C@H]1CC(C)(C)C[C@@H]1C=C
InChIInChI=1S/C13H22/c1-5-7-8-12-10-13(3,4)9-11(12)6-2/h5-6,11-12H,1-2,7-10H2,3-4H3/t11-,12-/m0/s1
InChIKeyULLOKHHVMAKFDF-RYUDHWBXSA-N
MW178.32 g/mol
LogP4.19
Rot. Bonds4

About trans-(3S,4R)-3-but-3-enyl-4-ethenyl-1,1-dimethylcyclopentane

trans-(3S,4R)-3-but-3-enyl-4-ethenyl-1,1-dimethylcyclopentane (PubChem CID 135039561) has the molecular formula C13H22 and a molecular weight of 178.32 g/mol. Its IUPAC name is trans-(3S,4R)-3-but-3-enyl-4-ethenyl-1,1-dimethylcyclopentane.

Molecular Properties

Compound Nametrans-(3S,4R)-3-but-3-enyl-4-ethenyl-1,1-dimethylcyclopentane
PubChem CID135039561
Molecular FormulaC13H22
Molecular Weight178.32 g/mol
Exact Mass178.17
IUPAC Nametrans-(3S,4R)-3-but-3-enyl-4-ethenyl-1,1-dimethylcyclopentane
SMILESC=CCC[C@H]1CC(C)(C)C[C@@H]1C=C
InChIInChI=1S/C13H22/c1-5-7-8-12-10-13(3,4)9-11(12)6-2/h5-6,11-12H,1-2,7-10H2,3-4H3/t11-,12-/m0/s1
InChIKeyULLOKHHVMAKFDF-RYUDHWBXSA-N
XLogP4.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.32
LogP ≤ 54.19
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 trans-(3S,4R)-3-but-3-enyl-4-ethenyl-1,1-dimethylcyclopentane?
The IUPAC name of trans-(3S,4R)-3-but-3-enyl-4-ethenyl-1,1-dimethylcyclopentane (CID 135039561) is trans-(3S,4R)-3-but-3-enyl-4-ethenyl-1,1-dimethylcyclopentane.
What is the SMILES notation for trans-(3S,4R)-3-but-3-enyl-4-ethenyl-1,1-dimethylcyclopentane?
The canonical SMILES for trans-(3S,4R)-3-but-3-enyl-4-ethenyl-1,1-dimethylcyclopentane is C=CCC[C@H]1CC(C)(C)C[C@@H]1C=C.
What is the InChIKey of trans-(3S,4R)-3-but-3-enyl-4-ethenyl-1,1-dimethylcyclopentane?
The InChIKey is ULLOKHHVMAKFDF-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H22/c1-5-7-8-12-10-13(3,4)9-11(12)6-2/h5-6,11-12H,1-2,7-10H2,3-4H3/t11-,12-/m0/s1.
What are the key properties of trans-(3S,4R)-3-but-3-enyl-4-ethenyl-1,1-dimethylcyclopentane?
trans-(3S,4R)-3-but-3-enyl-4-ethenyl-1,1-dimethylcyclopentane has a molecular weight of 178.32 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3S,4R)-3-but-3-enyl-4-ethenyl-1,1-dimethylcyclopentane is sourced from PubChem (CID 135039561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).