trans-(2S,3R)-2-but-3-enyl-3-hydroxy-2-methylcyclopentan-1-one

C10H16O2 — CID 10920913

IUPACtrans-(2S,3R)-2-but-3-enyl-3-hydroxy-2-methylcyclopentan-1-one
SMILESC=CCC[C@]1(C)C(=O)CC[C@H]1O
InChIInChI=1S/C10H16O2/c1-3-4-7-10(2)8(11)5-6-9(10)12/h3,8,11H,1,4-7H2,2H3/t8-,10+/m1/s1
InChIKeyRKGYWSQHFIIWGP-SCZZXKLOSA-N
MW168.24 g/mol
LogP1.68
Rot. Bonds3

About trans-(2S,3R)-2-but-3-enyl-3-hydroxy-2-methylcyclopentan-1-one

trans-(2S,3R)-2-but-3-enyl-3-hydroxy-2-methylcyclopentan-1-one (PubChem CID 10920913) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is trans-(2S,3R)-2-but-3-enyl-3-hydroxy-2-methylcyclopentan-1-one.

Molecular Properties

Compound Nametrans-(2S,3R)-2-but-3-enyl-3-hydroxy-2-methylcyclopentan-1-one
PubChem CID10920913
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Nametrans-(2S,3R)-2-but-3-enyl-3-hydroxy-2-methylcyclopentan-1-one
SMILESC=CCC[C@]1(C)C(=O)CC[C@H]1O
InChIInChI=1S/C10H16O2/c1-3-4-7-10(2)8(11)5-6-9(10)12/h3,8,11H,1,4-7H2,2H3/t8-,10+/m1/s1
InChIKeyRKGYWSQHFIIWGP-SCZZXKLOSA-N
XLogP1.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.68
H-Bond Donors ≤ 51
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-(2S,3R)-2-but-3-enyl-3-hydroxy-2-methylcyclopentan-1-one?
The IUPAC name of trans-(2S,3R)-2-but-3-enyl-3-hydroxy-2-methylcyclopentan-1-one (CID 10920913) is trans-(2S,3R)-2-but-3-enyl-3-hydroxy-2-methylcyclopentan-1-one.
What is the SMILES notation for trans-(2S,3R)-2-but-3-enyl-3-hydroxy-2-methylcyclopentan-1-one?
The canonical SMILES for trans-(2S,3R)-2-but-3-enyl-3-hydroxy-2-methylcyclopentan-1-one is C=CCC[C@]1(C)C(=O)CC[C@H]1O.
What is the InChIKey of trans-(2S,3R)-2-but-3-enyl-3-hydroxy-2-methylcyclopentan-1-one?
The InChIKey is RKGYWSQHFIIWGP-SCZZXKLOSA-N. The full InChI is InChI=1S/C10H16O2/c1-3-4-7-10(2)8(11)5-6-9(10)12/h3,8,11H,1,4-7H2,2H3/t8-,10+/m1/s1.
What are the key properties of trans-(2S,3R)-2-but-3-enyl-3-hydroxy-2-methylcyclopentan-1-one?
trans-(2S,3R)-2-but-3-enyl-3-hydroxy-2-methylcyclopentan-1-one has a molecular weight of 168.24 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,3R)-2-but-3-enyl-3-hydroxy-2-methylcyclopentan-1-one is sourced from PubChem (CID 10920913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).