trans-[(E)-prop-1-enyl] (1S,2S)-2-methylcyclopentane-1-carboxylate

C10H16O2 — CID 89272591

IUPACtrans-[(E)-prop-1-enyl] (1S,2S)-2-methylcyclopentane-1-carboxylate
SMILESC/C=C/OC(=O)[C@H]1CCC[C@@H]1C
InChIInChI=1S/C10H16O2/c1-3-7-12-10(11)9-6-4-5-8(9)2/h3,7-9H,4-6H2,1-2H3/b7-3+/t8-,9-/m0/s1
InChIKeyUBGRVABNDSUYEK-LFTMGRLWSA-N
MW168.24 g/mol
LogP2.50
Rot. Bonds2

About trans-[(E)-prop-1-enyl] (1S,2S)-2-methylcyclopentane-1-carboxylate

trans-[(E)-prop-1-enyl] (1S,2S)-2-methylcyclopentane-1-carboxylate (PubChem CID 89272591) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is trans-[(E)-prop-1-enyl] (1S,2S)-2-methylcyclopentane-1-carboxylate.

Molecular Properties

Compound Nametrans-[(E)-prop-1-enyl] (1S,2S)-2-methylcyclopentane-1-carboxylate
PubChem CID89272591
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Nametrans-[(E)-prop-1-enyl] (1S,2S)-2-methylcyclopentane-1-carboxylate
SMILESC/C=C/OC(=O)[C@H]1CCC[C@@H]1C
InChIInChI=1S/C10H16O2/c1-3-7-12-10(11)9-6-4-5-8(9)2/h3,7-9H,4-6H2,1-2H3/b7-3+/t8-,9-/m0/s1
InChIKeyUBGRVABNDSUYEK-LFTMGRLWSA-N
XLogP2.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze trans-[(E)-prop-1-enyl] (1S,2S)-2-methylcyclopentane-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-[(E)-prop-1-enyl] (1S,2S)-2-methylcyclopentane-1-carboxylate?
The IUPAC name of trans-[(E)-prop-1-enyl] (1S,2S)-2-methylcyclopentane-1-carboxylate (CID 89272591) is trans-[(E)-prop-1-enyl] (1S,2S)-2-methylcyclopentane-1-carboxylate.
What is the SMILES notation for trans-[(E)-prop-1-enyl] (1S,2S)-2-methylcyclopentane-1-carboxylate?
The canonical SMILES for trans-[(E)-prop-1-enyl] (1S,2S)-2-methylcyclopentane-1-carboxylate is C/C=C/OC(=O)[C@H]1CCC[C@@H]1C.
What is the InChIKey of trans-[(E)-prop-1-enyl] (1S,2S)-2-methylcyclopentane-1-carboxylate?
The InChIKey is UBGRVABNDSUYEK-LFTMGRLWSA-N. The full InChI is InChI=1S/C10H16O2/c1-3-7-12-10(11)9-6-4-5-8(9)2/h3,7-9H,4-6H2,1-2H3/b7-3+/t8-,9-/m0/s1.
What are the key properties of trans-[(E)-prop-1-enyl] (1S,2S)-2-methylcyclopentane-1-carboxylate?
trans-[(E)-prop-1-enyl] (1S,2S)-2-methylcyclopentane-1-carboxylate has a molecular weight of 168.24 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-[(E)-prop-1-enyl] (1S,2S)-2-methylcyclopentane-1-carboxylate is sourced from PubChem (CID 89272591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).