trans-diethyl (1S,2S)-4-propan-2-ylidenecyclopentane-1,2-dicarboxylate

C14H22O4 — CID 22215804

IUPACtrans-diethyl (1S,2S)-4-propan-2-ylidenecyclopentane-1,2-dicarboxylate
SMILESCCOC(=O)[C@H]1CC(=C(C)C)C[C@@H]1C(=O)OCC
InChIInChI=1S/C14H22O4/c1-5-17-13(15)11-7-10(9(3)4)8-12(11)14(16)18-6-2/h11-12H,5-8H2,1-4H3/t11-,12-/m0/s1
InChIKeyPSPRKCKWHPVJLN-RYUDHWBXSA-N
MW254.33 g/mol
LogP2.48
Rot. Bonds4

About trans-diethyl (1S,2S)-4-propan-2-ylidenecyclopentane-1,2-dicarboxylate

trans-diethyl (1S,2S)-4-propan-2-ylidenecyclopentane-1,2-dicarboxylate (PubChem CID 22215804) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is trans-diethyl (1S,2S)-4-propan-2-ylidenecyclopentane-1,2-dicarboxylate.

Molecular Properties

Compound Nametrans-diethyl (1S,2S)-4-propan-2-ylidenecyclopentane-1,2-dicarboxylate
PubChem CID22215804
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Nametrans-diethyl (1S,2S)-4-propan-2-ylidenecyclopentane-1,2-dicarboxylate
SMILESCCOC(=O)[C@H]1CC(=C(C)C)C[C@@H]1C(=O)OCC
InChIInChI=1S/C14H22O4/c1-5-17-13(15)11-7-10(9(3)4)8-12(11)14(16)18-6-2/h11-12H,5-8H2,1-4H3/t11-,12-/m0/s1
InChIKeyPSPRKCKWHPVJLN-RYUDHWBXSA-N
XLogP2.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cis-diethyl (1S,2R)-4-oxocyclopentane-1,2-dicarboxylate
CID 26967535
(1R,6R)-6-ethoxycarbonyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 36691021
ethyl 2-acetylcyclopropane-1-carboxylate
CID 12537328
diethyl (1S,2S)-4-methylcyclohex-4-ene-1,2-dicarboxylate
CID 22215188
diethyl 4-methylcyclohex-4-ene-1,2-dicarboxylate
CID 564350
diethyl 4-oxocyclohexane-1,2-dicarboxylate
CID 14062941
ethyl 2-propanoylcyclopropane-1-carboxylate
CID 59593706
trans-ethyl (1R,2R)-2-propanoylcyclopropane-1-carboxylate
CID 67601467
cis-ethyl (1R,2S)-2-acetylcyclobutane-1-carboxylate
CID 165354551
diethyl (3R,4R)-6-oxopiperidine-3,4-dicarboxylate
CID 14201946
diethyl 5-oxopyrrolidine-2,3-dicarboxylate
CID 45272996
diethyl (3S,4S)-6-oxopiperidine-3,4-dicarboxylate
CID 101129718

Frequently Asked Questions

What is the IUPAC name of trans-diethyl (1S,2S)-4-propan-2-ylidenecyclopentane-1,2-dicarboxylate?
The IUPAC name of trans-diethyl (1S,2S)-4-propan-2-ylidenecyclopentane-1,2-dicarboxylate (CID 22215804) is trans-diethyl (1S,2S)-4-propan-2-ylidenecyclopentane-1,2-dicarboxylate.
What is the SMILES notation for trans-diethyl (1S,2S)-4-propan-2-ylidenecyclopentane-1,2-dicarboxylate?
The canonical SMILES for trans-diethyl (1S,2S)-4-propan-2-ylidenecyclopentane-1,2-dicarboxylate is CCOC(=O)[C@H]1CC(=C(C)C)C[C@@H]1C(=O)OCC.
What is the InChIKey of trans-diethyl (1S,2S)-4-propan-2-ylidenecyclopentane-1,2-dicarboxylate?
The InChIKey is PSPRKCKWHPVJLN-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H22O4/c1-5-17-13(15)11-7-10(9(3)4)8-12(11)14(16)18-6-2/h11-12H,5-8H2,1-4H3/t11-,12-/m0/s1.
What are the key properties of trans-diethyl (1S,2S)-4-propan-2-ylidenecyclopentane-1,2-dicarboxylate?
trans-diethyl (1S,2S)-4-propan-2-ylidenecyclopentane-1,2-dicarboxylate has a molecular weight of 254.33 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-diethyl (1S,2S)-4-propan-2-ylidenecyclopentane-1,2-dicarboxylate is sourced from PubChem (CID 22215804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).