methyl 3-[(1S)-cyclopent-2-en-1-yl]propanoate

C9H14O2 — CID 125474628

IUPACmethyl 3-[(1S)-cyclopent-2-en-1-yl]propanoate
SMILESCOC(=O)CC[C@H]1C=CCC1
InChIInChI=1S/C9H14O2/c1-11-9(10)7-6-8-4-2-3-5-8/h2,4,8H,3,5-7H2,1H3/t8-/m0/s1
InChIKeyPBAIJLJKFFOOQB-QMMMGPOBSA-N
MW154.21 g/mol
LogP1.91
Rot. Bonds3

About methyl 3-[(1S)-cyclopent-2-en-1-yl]propanoate

methyl 3-[(1S)-cyclopent-2-en-1-yl]propanoate (PubChem CID 125474628) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is methyl 3-[(1S)-cyclopent-2-en-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(1S)-cyclopent-2-en-1-yl]propanoate
PubChem CID125474628
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Namemethyl 3-[(1S)-cyclopent-2-en-1-yl]propanoate
SMILESCOC(=O)CC[C@H]1C=CCC1
InChIInChI=1S/C9H14O2/c1-11-9(10)7-6-8-4-2-3-5-8/h2,4,8H,3,5-7H2,1H3/t8-/m0/s1
InChIKeyPBAIJLJKFFOOQB-QMMMGPOBSA-N
XLogP1.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1S)-cyclopent-2-en-1-yl]propanoate?
The IUPAC name of methyl 3-[(1S)-cyclopent-2-en-1-yl]propanoate (CID 125474628) is methyl 3-[(1S)-cyclopent-2-en-1-yl]propanoate.
What is the SMILES notation for methyl 3-[(1S)-cyclopent-2-en-1-yl]propanoate?
The canonical SMILES for methyl 3-[(1S)-cyclopent-2-en-1-yl]propanoate is COC(=O)CC[C@H]1C=CCC1.
What is the InChIKey of methyl 3-[(1S)-cyclopent-2-en-1-yl]propanoate?
The InChIKey is PBAIJLJKFFOOQB-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H14O2/c1-11-9(10)7-6-8-4-2-3-5-8/h2,4,8H,3,5-7H2,1H3/t8-/m0/s1.
What are the key properties of methyl 3-[(1S)-cyclopent-2-en-1-yl]propanoate?
methyl 3-[(1S)-cyclopent-2-en-1-yl]propanoate has a molecular weight of 154.21 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1S)-cyclopent-2-en-1-yl]propanoate is sourced from PubChem (CID 125474628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).