ethyl (1S,2R,3S)-2-hydroxy-1-(4-methylpent-3-enyl)-3-prop-1-en-2-ylcyclopentane-1-carboxylate

C17H28O3 — CID 135054557

IUPACethyl (1S,2R,3S)-2-hydroxy-1-(4-methylpent-3-enyl)-3-prop-1-en-2-ylcyclopentane-1-carboxylate
SMILESC=C(C)[C@@H]1CC[C@](CCC=C(C)C)(C(=O)OCC)[C@@H]1O
InChIInChI=1S/C17H28O3/c1-6-20-16(19)17(10-7-8-12(2)3)11-9-14(13(4)5)15(17)18/h8,14-15,18H,4,6-7,9-11H2,1-3,5H3/t14-,15+,17-/m0/s1
InChIKeyLUHSODXAGKMAEU-UXLLHSPISA-N
MW280.41 g/mol
LogP3.63
Rot. Bonds6

About ethyl (1S,2R,3S)-2-hydroxy-1-(4-methylpent-3-enyl)-3-prop-1-en-2-ylcyclopentane-1-carboxylate

ethyl (1S,2R,3S)-2-hydroxy-1-(4-methylpent-3-enyl)-3-prop-1-en-2-ylcyclopentane-1-carboxylate (PubChem CID 135054557) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is ethyl (1S,2R,3S)-2-hydroxy-1-(4-methylpent-3-enyl)-3-prop-1-en-2-ylcyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,3S)-2-hydroxy-1-(4-methylpent-3-enyl)-3-prop-1-en-2-ylcyclopentane-1-carboxylate
PubChem CID135054557
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Nameethyl (1S,2R,3S)-2-hydroxy-1-(4-methylpent-3-enyl)-3-prop-1-en-2-ylcyclopentane-1-carboxylate
SMILESC=C(C)[C@@H]1CC[C@](CCC=C(C)C)(C(=O)OCC)[C@@H]1O
InChIInChI=1S/C17H28O3/c1-6-20-16(19)17(10-7-8-12(2)3)11-9-14(13(4)5)15(17)18/h8,14-15,18H,4,6-7,9-11H2,1-3,5H3/t14-,15+,17-/m0/s1
InChIKeyLUHSODXAGKMAEU-UXLLHSPISA-N
XLogP3.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (1S,2R,3S)-2-hydroxy-1-(4-methylpent-3-enyl)-3-prop-1-en-2-ylcyclopentane-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 ethyl (1S,2R,3S)-2-hydroxy-1-(4-methylpent-3-enyl)-3-prop-1-en-2-ylcyclopentane-1-carboxylate?
The IUPAC name of ethyl (1S,2R,3S)-2-hydroxy-1-(4-methylpent-3-enyl)-3-prop-1-en-2-ylcyclopentane-1-carboxylate (CID 135054557) is ethyl (1S,2R,3S)-2-hydroxy-1-(4-methylpent-3-enyl)-3-prop-1-en-2-ylcyclopentane-1-carboxylate.
What is the SMILES notation for ethyl (1S,2R,3S)-2-hydroxy-1-(4-methylpent-3-enyl)-3-prop-1-en-2-ylcyclopentane-1-carboxylate?
The canonical SMILES for ethyl (1S,2R,3S)-2-hydroxy-1-(4-methylpent-3-enyl)-3-prop-1-en-2-ylcyclopentane-1-carboxylate is C=C(C)[C@@H]1CC[C@](CCC=C(C)C)(C(=O)OCC)[C@@H]1O.
What is the InChIKey of ethyl (1S,2R,3S)-2-hydroxy-1-(4-methylpent-3-enyl)-3-prop-1-en-2-ylcyclopentane-1-carboxylate?
The InChIKey is LUHSODXAGKMAEU-UXLLHSPISA-N. The full InChI is InChI=1S/C17H28O3/c1-6-20-16(19)17(10-7-8-12(2)3)11-9-14(13(4)5)15(17)18/h8,14-15,18H,4,6-7,9-11H2,1-3,5H3/t14-,15+,17-/m0/s1.
What are the key properties of ethyl (1S,2R,3S)-2-hydroxy-1-(4-methylpent-3-enyl)-3-prop-1-en-2-ylcyclopentane-1-carboxylate?
ethyl (1S,2R,3S)-2-hydroxy-1-(4-methylpent-3-enyl)-3-prop-1-en-2-ylcyclopentane-1-carboxylate has a molecular weight of 280.41 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R,3S)-2-hydroxy-1-(4-methylpent-3-enyl)-3-prop-1-en-2-ylcyclopentane-1-carboxylate is sourced from PubChem (CID 135054557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).