trans-methyl (1S,2R)-1-but-3-enyl-2-hydroxycyclopentane-1-carboxylate

C11H18O3 — CID 10821808

IUPACtrans-methyl (1S,2R)-1-but-3-enyl-2-hydroxycyclopentane-1-carboxylate
SMILESC=CCC[C@@]1(C(=O)OC)CCC[C@H]1O
InChIInChI=1S/C11H18O3/c1-3-4-7-11(10(13)14-2)8-5-6-9(11)12/h3,9,12H,1,4-8H2,2H3/t9-,11-/m1/s1
InChIKeyUSNGRXBXQGCNMP-MWLCHTKSSA-N
MW198.26 g/mol
LogP1.66
Rot. Bonds4

About trans-methyl (1S,2R)-1-but-3-enyl-2-hydroxycyclopentane-1-carboxylate

trans-methyl (1S,2R)-1-but-3-enyl-2-hydroxycyclopentane-1-carboxylate (PubChem CID 10821808) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is trans-methyl (1S,2R)-1-but-3-enyl-2-hydroxycyclopentane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,2R)-1-but-3-enyl-2-hydroxycyclopentane-1-carboxylate
PubChem CID10821808
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Nametrans-methyl (1S,2R)-1-but-3-enyl-2-hydroxycyclopentane-1-carboxylate
SMILESC=CCC[C@@]1(C(=O)OC)CCC[C@H]1O
InChIInChI=1S/C11H18O3/c1-3-4-7-11(10(13)14-2)8-5-6-9(11)12/h3,9,12H,1,4-8H2,2H3/t9-,11-/m1/s1
InChIKeyUSNGRXBXQGCNMP-MWLCHTKSSA-N
XLogP1.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze trans-methyl (1S,2R)-1-but-3-enyl-2-hydroxycyclopentane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,2R)-1-but-3-enyl-2-hydroxycyclopentane-1-carboxylate?
The IUPAC name of trans-methyl (1S,2R)-1-but-3-enyl-2-hydroxycyclopentane-1-carboxylate (CID 10821808) is trans-methyl (1S,2R)-1-but-3-enyl-2-hydroxycyclopentane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,2R)-1-but-3-enyl-2-hydroxycyclopentane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,2R)-1-but-3-enyl-2-hydroxycyclopentane-1-carboxylate is C=CCC[C@@]1(C(=O)OC)CCC[C@H]1O.
What is the InChIKey of trans-methyl (1S,2R)-1-but-3-enyl-2-hydroxycyclopentane-1-carboxylate?
The InChIKey is USNGRXBXQGCNMP-MWLCHTKSSA-N. The full InChI is InChI=1S/C11H18O3/c1-3-4-7-11(10(13)14-2)8-5-6-9(11)12/h3,9,12H,1,4-8H2,2H3/t9-,11-/m1/s1.
What are the key properties of trans-methyl (1S,2R)-1-but-3-enyl-2-hydroxycyclopentane-1-carboxylate?
trans-methyl (1S,2R)-1-but-3-enyl-2-hydroxycyclopentane-1-carboxylate has a molecular weight of 198.26 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,2R)-1-but-3-enyl-2-hydroxycyclopentane-1-carboxylate is sourced from PubChem (CID 10821808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).