4-O-(2-methylpropyl) 1-O-pentyl (E)-but-2-enedioate

C13H22O4 — CID 91725313

IUPAC4-O-(2-methylpropyl) 1-O-pentyl (E)-but-2-enedioate
SMILESCCCCCOC(=O)/C=C/C(=O)OCC(C)C
InChIInChI=1S/C13H22O4/c1-4-5-6-9-16-12(14)7-8-13(15)17-10-11(2)3/h7-8,11H,4-6,9-10H2,1-3H3/b8-7+
InChIKeyRUQJATNFLGQAHQ-BQYQJAHWSA-N
MW242.31 g/mol
LogP2.48
Rot. Bonds8

About 4-O-(2-methylpropyl) 1-O-pentyl (E)-but-2-enedioate

4-O-(2-methylpropyl) 1-O-pentyl (E)-but-2-enedioate (PubChem CID 91725313) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is 4-O-(2-methylpropyl) 1-O-pentyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(2-methylpropyl) 1-O-pentyl (E)-but-2-enedioate
PubChem CID91725313
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name4-O-(2-methylpropyl) 1-O-pentyl (E)-but-2-enedioate
SMILESCCCCCOC(=O)/C=C/C(=O)OCC(C)C
InChIInChI=1S/C13H22O4/c1-4-5-6-9-16-12(14)7-8-13(15)17-10-11(2)3/h7-8,11H,4-6,9-10H2,1-3H3/b8-7+
InChIKeyRUQJATNFLGQAHQ-BQYQJAHWSA-N
XLogP2.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-dodecyl 4-O-(2-methylpropyl) (E)-but-2-enedioate
CID 91693464
4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768
dioctyl but-2-enedioate
CID 18011
dihexyl (Z)-but-2-enedioate
CID 5271573
didodecyl (Z)-but-2-enedioate
CID 5354846
4-O-decyl 1-O-heptyl (E)-but-2-enedioate
CID 91693346
diundecyl (Z)-but-2-enedioate
CID 5354455
4-O-(2-ethylbutyl) 1-O-tridecyl (E)-but-2-enedioate
CID 91698457
4-O-(2,2-dichloroethyl) 1-O-pentyl (E)-but-2-enedioate
CID 91695503
CID 87328698
CID 87328698
dihexyl (Z)-but-2-enedioate;λ2-stannane
CID 174493424
1-O-butyl 4-O-octyl (E)-but-2-enedioate
CID 22719393

Frequently Asked Questions

What is the IUPAC name of 4-O-(2-methylpropyl) 1-O-pentyl (E)-but-2-enedioate?
The IUPAC name of 4-O-(2-methylpropyl) 1-O-pentyl (E)-but-2-enedioate (CID 91725313) is 4-O-(2-methylpropyl) 1-O-pentyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-(2-methylpropyl) 1-O-pentyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-(2-methylpropyl) 1-O-pentyl (E)-but-2-enedioate is CCCCCOC(=O)/C=C/C(=O)OCC(C)C.
What is the InChIKey of 4-O-(2-methylpropyl) 1-O-pentyl (E)-but-2-enedioate?
The InChIKey is RUQJATNFLGQAHQ-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H22O4/c1-4-5-6-9-16-12(14)7-8-13(15)17-10-11(2)3/h7-8,11H,4-6,9-10H2,1-3H3/b8-7+.
What are the key properties of 4-O-(2-methylpropyl) 1-O-pentyl (E)-but-2-enedioate?
4-O-(2-methylpropyl) 1-O-pentyl (E)-but-2-enedioate has a molecular weight of 242.31 g/mol, XLogP of 2.48, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-methylpropyl) 1-O-pentyl (E)-but-2-enedioate is sourced from PubChem (CID 91725313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).