methyl (2S)-3-methyl-2-pent-4-enoxybutanoate

C11H20O3 — CID 118176168

IUPACmethyl (2S)-3-methyl-2-pent-4-enoxybutanoate
SMILESC=CCCCO[C@H](C(=O)OC)C(C)C
InChIInChI=1S/C11H20O3/c1-5-6-7-8-14-10(9(2)3)11(12)13-4/h5,9-10H,1,6-8H2,2-4H3/t10-/m0/s1
InChIKeyYQRNMTFVSCFNJX-JTQLQIEISA-N
MW200.28 g/mol
LogP2.17
Rot. Bonds7

About methyl (2S)-3-methyl-2-pent-4-enoxybutanoate

methyl (2S)-3-methyl-2-pent-4-enoxybutanoate (PubChem CID 118176168) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-pent-4-enoxybutanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-pent-4-enoxybutanoate
PubChem CID118176168
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Namemethyl (2S)-3-methyl-2-pent-4-enoxybutanoate
SMILESC=CCCCO[C@H](C(=O)OC)C(C)C
InChIInChI=1S/C11H20O3/c1-5-6-7-8-14-10(9(2)3)11(12)13-4/h5,9-10H,1,6-8H2,2-4H3/t10-/m0/s1
InChIKeyYQRNMTFVSCFNJX-JTQLQIEISA-N
XLogP2.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (2S)-3-methyl-2-pent-4-enoxybutanoate 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 (2S)-3-methyl-2-pent-4-enoxybutanoate?
The IUPAC name of methyl (2S)-3-methyl-2-pent-4-enoxybutanoate (CID 118176168) is methyl (2S)-3-methyl-2-pent-4-enoxybutanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-pent-4-enoxybutanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-pent-4-enoxybutanoate is C=CCCCO[C@H](C(=O)OC)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-pent-4-enoxybutanoate?
The InChIKey is YQRNMTFVSCFNJX-JTQLQIEISA-N. The full InChI is InChI=1S/C11H20O3/c1-5-6-7-8-14-10(9(2)3)11(12)13-4/h5,9-10H,1,6-8H2,2-4H3/t10-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-pent-4-enoxybutanoate?
methyl (2S)-3-methyl-2-pent-4-enoxybutanoate has a molecular weight of 200.28 g/mol, XLogP of 2.17, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-pent-4-enoxybutanoate is sourced from PubChem (CID 118176168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).