4-O-(2-methylprop-2-enyl) 1-O-pentyl (E)-but-2-enedioate

C13H20O4 — CID 91725251

IUPAC4-O-(2-methylprop-2-enyl) 1-O-pentyl (E)-but-2-enedioate
SMILESC=C(C)COC(=O)/C=C/C(=O)OCCCCC
InChIInChI=1S/C13H20O4/c1-4-5-6-9-16-12(14)7-8-13(15)17-10-11(2)3/h7-8H,2,4-6,9-10H2,1,3H3/b8-7+
InChIKeyFYLUXDAOCBMILI-BQYQJAHWSA-N
MW240.30 g/mol
LogP2.40
Rot. Bonds8

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

4-O-(2-methylprop-2-enyl) 1-O-pentyl (E)-but-2-enedioate (PubChem CID 91725251) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is 4-O-(2-methylprop-2-enyl) 1-O-pentyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(2-methylprop-2-enyl) 1-O-pentyl (E)-but-2-enedioate
PubChem CID91725251
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name4-O-(2-methylprop-2-enyl) 1-O-pentyl (E)-but-2-enedioate
SMILESC=C(C)COC(=O)/C=C/C(=O)OCCCCC
InChIInChI=1S/C13H20O4/c1-4-5-6-9-16-12(14)7-8-13(15)17-10-11(2)3/h7-8H,2,4-6,9-10H2,1,3H3/b8-7+
InChIKeyFYLUXDAOCBMILI-BQYQJAHWSA-N
XLogP2.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diheptyl but-2-enedioate;ethene
CID 173308008
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
diundecyl (Z)-but-2-enedioate
CID 5354455
4-O-decyl 1-O-heptyl (E)-but-2-enedioate
CID 91693346
dihexyl (Z)-but-2-enedioate;λ2-stannane
CID 174493424
CID 87328698
CID 87328698
1-O-butyl 4-O-octyl (E)-but-2-enedioate
CID 22719393
1-O-butyl 4-O-(2-oxopropyl) (Z)-but-2-enedioate
CID 139903648
heptyl (Z)-4-amino-4-oxobut-2-enoate
CID 139644348

Frequently Asked Questions

What is the IUPAC name of 4-O-(2-methylprop-2-enyl) 1-O-pentyl (E)-but-2-enedioate?
The IUPAC name of 4-O-(2-methylprop-2-enyl) 1-O-pentyl (E)-but-2-enedioate (CID 91725251) is 4-O-(2-methylprop-2-enyl) 1-O-pentyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-(2-methylprop-2-enyl) 1-O-pentyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-(2-methylprop-2-enyl) 1-O-pentyl (E)-but-2-enedioate is C=C(C)COC(=O)/C=C/C(=O)OCCCCC.
What is the InChIKey of 4-O-(2-methylprop-2-enyl) 1-O-pentyl (E)-but-2-enedioate?
The InChIKey is FYLUXDAOCBMILI-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H20O4/c1-4-5-6-9-16-12(14)7-8-13(15)17-10-11(2)3/h7-8H,2,4-6,9-10H2,1,3H3/b8-7+.
What are the key properties of 4-O-(2-methylprop-2-enyl) 1-O-pentyl (E)-but-2-enedioate?
4-O-(2-methylprop-2-enyl) 1-O-pentyl (E)-but-2-enedioate has a molecular weight of 240.30 g/mol, XLogP of 2.40, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-methylprop-2-enyl) 1-O-pentyl (E)-but-2-enedioate is sourced from PubChem (CID 91725251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).