dimethyl 2-[(1S)-cyclopent-2-en-1-yl]propanedioate

C10H14O4 — CID 11805682

IUPACdimethyl 2-[(1S)-cyclopent-2-en-1-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H]1C=CCC1
InChIInChI=1S/C10H14O4/c1-13-9(11)8(10(12)14-2)7-5-3-4-6-7/h3,5,7-8H,4,6H2,1-2H3/t7-/m1/s1
InChIKeyQJVJBQKKBIGCDZ-SSDOTTSWSA-N
MW198.22 g/mol
LogP0.91
Rot. Bonds3

About dimethyl 2-[(1S)-cyclopent-2-en-1-yl]propanedioate

dimethyl 2-[(1S)-cyclopent-2-en-1-yl]propanedioate (PubChem CID 11805682) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is dimethyl 2-[(1S)-cyclopent-2-en-1-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(1S)-cyclopent-2-en-1-yl]propanedioate
PubChem CID11805682
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Namedimethyl 2-[(1S)-cyclopent-2-en-1-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H]1C=CCC1
InChIInChI=1S/C10H14O4/c1-13-9(11)8(10(12)14-2)7-5-3-4-6-7/h3,5,7-8H,4,6H2,1-2H3/t7-/m1/s1
InChIKeyQJVJBQKKBIGCDZ-SSDOTTSWSA-N
XLogP0.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(1S)-cyclopent-2-en-1-yl]propanedioate?
The IUPAC name of dimethyl 2-[(1S)-cyclopent-2-en-1-yl]propanedioate (CID 11805682) is dimethyl 2-[(1S)-cyclopent-2-en-1-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[(1S)-cyclopent-2-en-1-yl]propanedioate?
The canonical SMILES for dimethyl 2-[(1S)-cyclopent-2-en-1-yl]propanedioate is COC(=O)C(C(=O)OC)[C@@H]1C=CCC1.
What is the InChIKey of dimethyl 2-[(1S)-cyclopent-2-en-1-yl]propanedioate?
The InChIKey is QJVJBQKKBIGCDZ-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H14O4/c1-13-9(11)8(10(12)14-2)7-5-3-4-6-7/h3,5,7-8H,4,6H2,1-2H3/t7-/m1/s1.
What are the key properties of dimethyl 2-[(1S)-cyclopent-2-en-1-yl]propanedioate?
dimethyl 2-[(1S)-cyclopent-2-en-1-yl]propanedioate has a molecular weight of 198.22 g/mol, XLogP of 0.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(1S)-cyclopent-2-en-1-yl]propanedioate is sourced from PubChem (CID 11805682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).