diethyl (3S)-3-[(E)-but-2-enyl]-4-methylidenecyclopentane-1,1-dicarboxylate

C16H24O4 — CID 155934825

IUPACdiethyl (3S)-3-[(E)-but-2-enyl]-4-methylidenecyclopentane-1,1-dicarboxylate
SMILESC=C1CC(C(=O)OCC)(C(=O)OCC)C[C@@H]1C/C=C/C
InChIInChI=1S/C16H24O4/c1-5-8-9-13-11-16(10-12(13)4,14(17)19-6-2)15(18)20-7-3/h5,8,13H,4,6-7,9-11H2,1-3H3/b8-5+/t13-/m0/s1
InChIKeyDHTFBAKJYCSFEA-LJLILKBBSA-N
MW280.36 g/mol
LogP3.03
Rot. Bonds6

About diethyl (3S)-3-[(E)-but-2-enyl]-4-methylidenecyclopentane-1,1-dicarboxylate

diethyl (3S)-3-[(E)-but-2-enyl]-4-methylidenecyclopentane-1,1-dicarboxylate (PubChem CID 155934825) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is diethyl (3S)-3-[(E)-but-2-enyl]-4-methylidenecyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl (3S)-3-[(E)-but-2-enyl]-4-methylidenecyclopentane-1,1-dicarboxylate
PubChem CID155934825
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Namediethyl (3S)-3-[(E)-but-2-enyl]-4-methylidenecyclopentane-1,1-dicarboxylate
SMILESC=C1CC(C(=O)OCC)(C(=O)OCC)C[C@@H]1C/C=C/C
InChIInChI=1S/C16H24O4/c1-5-8-9-13-11-16(10-12(13)4,14(17)19-6-2)15(18)20-7-3/h5,8,13H,4,6-7,9-11H2,1-3H3/b8-5+/t13-/m0/s1
InChIKeyDHTFBAKJYCSFEA-LJLILKBBSA-N
XLogP3.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.03
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 diethyl (3S)-3-[(E)-but-2-enyl]-4-methylidenecyclopentane-1,1-dicarboxylate?
The IUPAC name of diethyl (3S)-3-[(E)-but-2-enyl]-4-methylidenecyclopentane-1,1-dicarboxylate (CID 155934825) is diethyl (3S)-3-[(E)-but-2-enyl]-4-methylidenecyclopentane-1,1-dicarboxylate.
What is the SMILES notation for diethyl (3S)-3-[(E)-but-2-enyl]-4-methylidenecyclopentane-1,1-dicarboxylate?
The canonical SMILES for diethyl (3S)-3-[(E)-but-2-enyl]-4-methylidenecyclopentane-1,1-dicarboxylate is C=C1CC(C(=O)OCC)(C(=O)OCC)C[C@@H]1C/C=C/C.
What is the InChIKey of diethyl (3S)-3-[(E)-but-2-enyl]-4-methylidenecyclopentane-1,1-dicarboxylate?
The InChIKey is DHTFBAKJYCSFEA-LJLILKBBSA-N. The full InChI is InChI=1S/C16H24O4/c1-5-8-9-13-11-16(10-12(13)4,14(17)19-6-2)15(18)20-7-3/h5,8,13H,4,6-7,9-11H2,1-3H3/b8-5+/t13-/m0/s1.
What are the key properties of diethyl (3S)-3-[(E)-but-2-enyl]-4-methylidenecyclopentane-1,1-dicarboxylate?
diethyl (3S)-3-[(E)-but-2-enyl]-4-methylidenecyclopentane-1,1-dicarboxylate has a molecular weight of 280.36 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3S)-3-[(E)-but-2-enyl]-4-methylidenecyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 155934825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).