4-O-butan-2-yl 1-O-cyclopentyl (E)-but-2-enedioate

C13H20O4 — CID 150067611

IUPAC4-O-butan-2-yl 1-O-cyclopentyl (E)-but-2-enedioate
SMILESCCC(C)OC(=O)/C=C/C(=O)OC1CCCC1
InChIInChI=1S/C13H20O4/c1-3-10(2)16-12(14)8-9-13(15)17-11-6-4-5-7-11/h8-11H,3-7H2,1-2H3/b9-8+
InChIKeyDOPGNCPZOGRJNJ-CMDGGOBGSA-N
MW240.30 g/mol
LogP2.37
Rot. Bonds5

About 4-O-butan-2-yl 1-O-cyclopentyl (E)-but-2-enedioate

4-O-butan-2-yl 1-O-cyclopentyl (E)-but-2-enedioate (PubChem CID 150067611) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is 4-O-butan-2-yl 1-O-cyclopentyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-butan-2-yl 1-O-cyclopentyl (E)-but-2-enedioate
PubChem CID150067611
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name4-O-butan-2-yl 1-O-cyclopentyl (E)-but-2-enedioate
SMILESCCC(C)OC(=O)/C=C/C(=O)OC1CCCC1
InChIInChI=1S/C13H20O4/c1-3-10(2)16-12(14)8-9-13(15)17-11-6-4-5-7-11/h8-11H,3-7H2,1-2H3/b9-8+
InChIKeyDOPGNCPZOGRJNJ-CMDGGOBGSA-N
XLogP2.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-O-butan-2-yl 1-O-cyclopentyl (E)-but-2-enedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(E)-4-cyclooctyloxy-4-oxobut-2-enoyl]oxybutanoic acid
CID 162734039
1-O-cyclohexyl 4-O-(1-hydroxypropyl) (Z)-but-2-enedioate
CID 70185475
1-O-cyclohexyl 4-O-propan-2-yl (E)-but-2-enedioate
CID 68672121
4-O-cyclopentyl 1-O-methyl (Z)-but-2-enedioate
CID 66902675
sodium;dicyclohexyl (Z)-but-2-enedioate;hydride
CID 174767941
dicyclohexyl (Z)-but-2-enedioate;2-(3-methylbutyl)propanedioic acid
CID 158230195
[(2S)-butan-2-yl] cyclopropyl carbonate
CID 173085472
cyclohexyl (E)-4-amino-4-oxobut-2-enoate
CID 132966691
CID 170843168
CID 170843168
butan-2-yl 3-methoxyprop-2-enoate
CID 74018995
1-O-cyclohexyl 4-O-trimethylsilyl (E)-but-2-enedioate
CID 19864022
dicyclohexyl (Z)-but-2-enedioate;hexanedioic acid
CID 174921370

Frequently Asked Questions

What is the IUPAC name of 4-O-butan-2-yl 1-O-cyclopentyl (E)-but-2-enedioate?
The IUPAC name of 4-O-butan-2-yl 1-O-cyclopentyl (E)-but-2-enedioate (CID 150067611) is 4-O-butan-2-yl 1-O-cyclopentyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-butan-2-yl 1-O-cyclopentyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-butan-2-yl 1-O-cyclopentyl (E)-but-2-enedioate is CCC(C)OC(=O)/C=C/C(=O)OC1CCCC1.
What is the InChIKey of 4-O-butan-2-yl 1-O-cyclopentyl (E)-but-2-enedioate?
The InChIKey is DOPGNCPZOGRJNJ-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H20O4/c1-3-10(2)16-12(14)8-9-13(15)17-11-6-4-5-7-11/h8-11H,3-7H2,1-2H3/b9-8+.
What are the key properties of 4-O-butan-2-yl 1-O-cyclopentyl (E)-but-2-enedioate?
4-O-butan-2-yl 1-O-cyclopentyl (E)-but-2-enedioate has a molecular weight of 240.30 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-butan-2-yl 1-O-cyclopentyl (E)-but-2-enedioate is sourced from PubChem (CID 150067611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).