methyl (1S,2R,3S)-1-[(E)-hex-3-enyl]-2-hydroxy-2-methyl-3-propylcyclopentane-1-carboxylate

C17H30O3 — CID 129011752

IUPACmethyl (1S,2R,3S)-1-[(E)-hex-3-enyl]-2-hydroxy-2-methyl-3-propylcyclopentane-1-carboxylate
SMILESCC/C=C/CC[C@]1(C(=O)OC)CC[C@H](CCC)[C@@]1(C)O
InChIInChI=1S/C17H30O3/c1-5-7-8-9-12-17(15(18)20-4)13-11-14(10-6-2)16(17,3)19/h7-8,14,19H,5-6,9-13H2,1-4H3/b8-7+/t14-,16+,17+/m0/s1
InChIKeyYTVLJUXPNZPFJG-CSYIPPMGSA-N
MW282.42 g/mol
LogP3.85
Rot. Bonds7

About methyl (1S,2R,3S)-1-[(E)-hex-3-enyl]-2-hydroxy-2-methyl-3-propylcyclopentane-1-carboxylate

methyl (1S,2R,3S)-1-[(E)-hex-3-enyl]-2-hydroxy-2-methyl-3-propylcyclopentane-1-carboxylate (PubChem CID 129011752) has the molecular formula C17H30O3 and a molecular weight of 282.42 g/mol. Its IUPAC name is methyl (1S,2R,3S)-1-[(E)-hex-3-enyl]-2-hydroxy-2-methyl-3-propylcyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,3S)-1-[(E)-hex-3-enyl]-2-hydroxy-2-methyl-3-propylcyclopentane-1-carboxylate
PubChem CID129011752
Molecular FormulaC17H30O3
Molecular Weight282.42 g/mol
Exact Mass282.22
IUPAC Namemethyl (1S,2R,3S)-1-[(E)-hex-3-enyl]-2-hydroxy-2-methyl-3-propylcyclopentane-1-carboxylate
SMILESCC/C=C/CC[C@]1(C(=O)OC)CC[C@H](CCC)[C@@]1(C)O
InChIInChI=1S/C17H30O3/c1-5-7-8-9-12-17(15(18)20-4)13-11-14(10-6-2)16(17,3)19/h7-8,14,19H,5-6,9-13H2,1-4H3/b8-7+/t14-,16+,17+/m0/s1
InChIKeyYTVLJUXPNZPFJG-CSYIPPMGSA-N
XLogP3.85
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.42
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (1S,2R,3S)-1-[(E)-hex-3-enyl]-2-hydroxy-2-methyl-3-propylcyclopentane-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 methyl (1S,2R,3S)-1-[(E)-hex-3-enyl]-2-hydroxy-2-methyl-3-propylcyclopentane-1-carboxylate?
The IUPAC name of methyl (1S,2R,3S)-1-[(E)-hex-3-enyl]-2-hydroxy-2-methyl-3-propylcyclopentane-1-carboxylate (CID 129011752) is methyl (1S,2R,3S)-1-[(E)-hex-3-enyl]-2-hydroxy-2-methyl-3-propylcyclopentane-1-carboxylate.
What is the SMILES notation for methyl (1S,2R,3S)-1-[(E)-hex-3-enyl]-2-hydroxy-2-methyl-3-propylcyclopentane-1-carboxylate?
The canonical SMILES for methyl (1S,2R,3S)-1-[(E)-hex-3-enyl]-2-hydroxy-2-methyl-3-propylcyclopentane-1-carboxylate is CC/C=C/CC[C@]1(C(=O)OC)CC[C@H](CCC)[C@@]1(C)O.
What is the InChIKey of methyl (1S,2R,3S)-1-[(E)-hex-3-enyl]-2-hydroxy-2-methyl-3-propylcyclopentane-1-carboxylate?
The InChIKey is YTVLJUXPNZPFJG-CSYIPPMGSA-N. The full InChI is InChI=1S/C17H30O3/c1-5-7-8-9-12-17(15(18)20-4)13-11-14(10-6-2)16(17,3)19/h7-8,14,19H,5-6,9-13H2,1-4H3/b8-7+/t14-,16+,17+/m0/s1.
What are the key properties of methyl (1S,2R,3S)-1-[(E)-hex-3-enyl]-2-hydroxy-2-methyl-3-propylcyclopentane-1-carboxylate?
methyl (1S,2R,3S)-1-[(E)-hex-3-enyl]-2-hydroxy-2-methyl-3-propylcyclopentane-1-carboxylate has a molecular weight of 282.42 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,3S)-1-[(E)-hex-3-enyl]-2-hydroxy-2-methyl-3-propylcyclopentane-1-carboxylate is sourced from PubChem (CID 129011752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).