propan-2-yl (1S,2R,3S)-1-but-3-enyl-2-hydroxy-2,3-dimethylcyclopentane-1-carboxylate

C15H26O3 — CID 129011745

IUPACpropan-2-yl (1S,2R,3S)-1-but-3-enyl-2-hydroxy-2,3-dimethylcyclopentane-1-carboxylate
SMILESC=CCC[C@]1(C(=O)OC(C)C)CC[C@H](C)[C@@]1(C)O
InChIInChI=1S/C15H26O3/c1-6-7-9-15(13(16)18-11(2)3)10-8-12(4)14(15,5)17/h6,11-12,17H,1,7-10H2,2-5H3/t12-,14+,15+/m0/s1
InChIKeyNPQLMELMZYJFNZ-NWANDNLSSA-N
MW254.37 g/mol
LogP3.07
Rot. Bonds5

About propan-2-yl (1S,2R,3S)-1-but-3-enyl-2-hydroxy-2,3-dimethylcyclopentane-1-carboxylate

propan-2-yl (1S,2R,3S)-1-but-3-enyl-2-hydroxy-2,3-dimethylcyclopentane-1-carboxylate (PubChem CID 129011745) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is propan-2-yl (1S,2R,3S)-1-but-3-enyl-2-hydroxy-2,3-dimethylcyclopentane-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (1S,2R,3S)-1-but-3-enyl-2-hydroxy-2,3-dimethylcyclopentane-1-carboxylate
PubChem CID129011745
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Namepropan-2-yl (1S,2R,3S)-1-but-3-enyl-2-hydroxy-2,3-dimethylcyclopentane-1-carboxylate
SMILESC=CCC[C@]1(C(=O)OC(C)C)CC[C@H](C)[C@@]1(C)O
InChIInChI=1S/C15H26O3/c1-6-7-9-15(13(16)18-11(2)3)10-8-12(4)14(15,5)17/h6,11-12,17H,1,7-10H2,2-5H3/t12-,14+,15+/m0/s1
InChIKeyNPQLMELMZYJFNZ-NWANDNLSSA-N
XLogP3.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 propan-2-yl (1S,2R,3S)-1-but-3-enyl-2-hydroxy-2,3-dimethylcyclopentane-1-carboxylate?
The IUPAC name of propan-2-yl (1S,2R,3S)-1-but-3-enyl-2-hydroxy-2,3-dimethylcyclopentane-1-carboxylate (CID 129011745) is propan-2-yl (1S,2R,3S)-1-but-3-enyl-2-hydroxy-2,3-dimethylcyclopentane-1-carboxylate.
What is the SMILES notation for propan-2-yl (1S,2R,3S)-1-but-3-enyl-2-hydroxy-2,3-dimethylcyclopentane-1-carboxylate?
The canonical SMILES for propan-2-yl (1S,2R,3S)-1-but-3-enyl-2-hydroxy-2,3-dimethylcyclopentane-1-carboxylate is C=CCC[C@]1(C(=O)OC(C)C)CC[C@H](C)[C@@]1(C)O.
What is the InChIKey of propan-2-yl (1S,2R,3S)-1-but-3-enyl-2-hydroxy-2,3-dimethylcyclopentane-1-carboxylate?
The InChIKey is NPQLMELMZYJFNZ-NWANDNLSSA-N. The full InChI is InChI=1S/C15H26O3/c1-6-7-9-15(13(16)18-11(2)3)10-8-12(4)14(15,5)17/h6,11-12,17H,1,7-10H2,2-5H3/t12-,14+,15+/m0/s1.
What are the key properties of propan-2-yl (1S,2R,3S)-1-but-3-enyl-2-hydroxy-2,3-dimethylcyclopentane-1-carboxylate?
propan-2-yl (1S,2R,3S)-1-but-3-enyl-2-hydroxy-2,3-dimethylcyclopentane-1-carboxylate has a molecular weight of 254.37 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (1S,2R,3S)-1-but-3-enyl-2-hydroxy-2,3-dimethylcyclopentane-1-carboxylate is sourced from PubChem (CID 129011745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).