trans-(1R,2S)-2-but-3-enyl-1-methylcyclopentan-1-ol;trans-(1S,2R)-2-but-3-enyl-1-methylcyclopentan-1-ol

C20H36O2 — CID 158240374

IUPACtrans-(1R,2S)-2-but-3-enyl-1-methylcyclopentan-1-ol;trans-(1S,2R)-2-but-3-enyl-1-methylcyclopentan-1-ol
SMILESC=CCC[C@@H]1CCC[C@@]1(C)O.C=CCC[C@H]1CCC[C@]1(C)O
InChIInChI=1S/2C10H18O/c2*1-3-4-6-9-7-5-8-10(9,2)11/h2*3,9,11H,1,4-8H2,2H3/t2*9-,10-/m10/s1
InChIKeyGFLVFLMQKVCKHB-KSBPLQDLSA-N
MW308.51 g/mol
LogP5.01
Rot. Bonds6

About trans-(1R,2S)-2-but-3-enyl-1-methylcyclopentan-1-ol;trans-(1S,2R)-2-but-3-enyl-1-methylcyclopentan-1-ol

trans-(1R,2S)-2-but-3-enyl-1-methylcyclopentan-1-ol;trans-(1S,2R)-2-but-3-enyl-1-methylcyclopentan-1-ol (PubChem CID 158240374) has the molecular formula C20H36O2 and a molecular weight of 308.51 g/mol. Its IUPAC name is trans-(1R,2S)-2-but-3-enyl-1-methylcyclopentan-1-ol;trans-(1S,2R)-2-but-3-enyl-1-methylcyclopentan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2S)-2-but-3-enyl-1-methylcyclopentan-1-ol;trans-(1S,2R)-2-but-3-enyl-1-methylcyclopentan-1-ol
PubChem CID158240374
Molecular FormulaC20H36O2
Molecular Weight308.51 g/mol
Exact Mass308.27
IUPAC Nametrans-(1R,2S)-2-but-3-enyl-1-methylcyclopentan-1-ol;trans-(1S,2R)-2-but-3-enyl-1-methylcyclopentan-1-ol
SMILESC=CCC[C@@H]1CCC[C@@]1(C)O.C=CCC[C@H]1CCC[C@]1(C)O
InChIInChI=1S/2C10H18O/c2*1-3-4-6-9-7-5-8-10(9,2)11/h2*3,9,11H,1,4-8H2,2H3/t2*9-,10-/m10/s1
InChIKeyGFLVFLMQKVCKHB-KSBPLQDLSA-N
XLogP5.01
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.51
LogP ≤ 55.01
H-Bond Donors ≤ 52
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 trans-(1R,2S)-2-but-3-enyl-1-methylcyclopentan-1-ol;trans-(1S,2R)-2-but-3-enyl-1-methylcyclopentan-1-ol?
The IUPAC name of trans-(1R,2S)-2-but-3-enyl-1-methylcyclopentan-1-ol;trans-(1S,2R)-2-but-3-enyl-1-methylcyclopentan-1-ol (CID 158240374) is trans-(1R,2S)-2-but-3-enyl-1-methylcyclopentan-1-ol;trans-(1S,2R)-2-but-3-enyl-1-methylcyclopentan-1-ol.
What is the SMILES notation for trans-(1R,2S)-2-but-3-enyl-1-methylcyclopentan-1-ol;trans-(1S,2R)-2-but-3-enyl-1-methylcyclopentan-1-ol?
The canonical SMILES for trans-(1R,2S)-2-but-3-enyl-1-methylcyclopentan-1-ol;trans-(1S,2R)-2-but-3-enyl-1-methylcyclopentan-1-ol is C=CCC[C@@H]1CCC[C@@]1(C)O.C=CCC[C@H]1CCC[C@]1(C)O.
What is the InChIKey of trans-(1R,2S)-2-but-3-enyl-1-methylcyclopentan-1-ol;trans-(1S,2R)-2-but-3-enyl-1-methylcyclopentan-1-ol?
The InChIKey is GFLVFLMQKVCKHB-KSBPLQDLSA-N. The full InChI is InChI=1S/2C10H18O/c2*1-3-4-6-9-7-5-8-10(9,2)11/h2*3,9,11H,1,4-8H2,2H3/t2*9-,10-/m10/s1.
What are the key properties of trans-(1R,2S)-2-but-3-enyl-1-methylcyclopentan-1-ol;trans-(1S,2R)-2-but-3-enyl-1-methylcyclopentan-1-ol?
trans-(1R,2S)-2-but-3-enyl-1-methylcyclopentan-1-ol;trans-(1S,2R)-2-but-3-enyl-1-methylcyclopentan-1-ol has a molecular weight of 308.51 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-2-but-3-enyl-1-methylcyclopentan-1-ol;trans-(1S,2R)-2-but-3-enyl-1-methylcyclopentan-1-ol is sourced from PubChem (CID 158240374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).