5-O-ethyl 1-O-methyl (Z)-4-oxo-3-pentylpent-2-enedioate

C13H20O5 — CID 101412874

IUPAC5-O-ethyl 1-O-methyl (Z)-4-oxo-3-pentylpent-2-enedioate
SMILESCCCCC/C(=C/C(=O)OC)C(=O)C(=O)OCC
InChIInChI=1S/C13H20O5/c1-4-6-7-8-10(9-11(14)17-3)12(15)13(16)18-5-2/h9H,4-8H2,1-3H3/b10-9-
InChIKeyFQDUKJZUPZLLOU-KTKRTIGZSA-N
MW256.30 g/mol
LogP1.80
Rot. Bonds8

About 5-O-ethyl 1-O-methyl (Z)-4-oxo-3-pentylpent-2-enedioate

5-O-ethyl 1-O-methyl (Z)-4-oxo-3-pentylpent-2-enedioate (PubChem CID 101412874) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is 5-O-ethyl 1-O-methyl (Z)-4-oxo-3-pentylpent-2-enedioate.

Molecular Properties

Compound Name5-O-ethyl 1-O-methyl (Z)-4-oxo-3-pentylpent-2-enedioate
PubChem CID101412874
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name5-O-ethyl 1-O-methyl (Z)-4-oxo-3-pentylpent-2-enedioate
SMILESCCCCC/C(=C/C(=O)OC)C(=O)C(=O)OCC
InChIInChI=1S/C13H20O5/c1-4-6-7-8-10(9-11(14)17-3)12(15)13(16)18-5-2/h9H,4-8H2,1-3H3/b10-9-
InChIKeyFQDUKJZUPZLLOU-KTKRTIGZSA-N
XLogP1.80
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Reticulatamone
CID 85315312
10-Oxo-11-octadecen-13-olide
CID 9882599
(7-oxocyclohepten-1-yl)methyl (E)-but-2-enoate
CID 10889113
Hexadecanoic acid 5-(2,2-dimethyl-propionyloxy)-4-oxo-4H-pyran-2-ylmethyl ester
CID 14089169
Octadecanoic acid 5-(2,2-dimethyl-propionyloxy)-4-oxo-4H-pyran-2-ylmethyl ester
CID 14089170
Octadec-9-enoic acid 5-(2,2-dimethyl-propionyloxy)-4-oxo-4H-pyran-2-ylmethyl ester
CID 14089172
Icos-11-enoic acid 5-(2,2-dimethyl-propionyloxy)-4-oxo-4H-pyran-2-ylmethyl ester
CID 14089173
Docos-13-enoic acid 5-(2,2-dimethyl-propionyloxy)-4-oxo-4H-pyran-2-ylmethyl ester
CID 14089174
Icosanoic acid 5-(2,2-dimethyl-propionyloxy)-4-oxo-4H-pyran-2-ylmethyl ester
CID 14089182
Octadecanoic acid 5-isobutyryloxy-4-oxo-4H-pyran-2-ylmethyl ester
CID 14089185
Hexadec-9-enoic acid 5-(2,2-dimethyl-propionyloxy)-4-oxo-4H-pyran-2-ylmethyl ester
CID 44266372
Homoancepsenolide
CID 10318257

Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 1-O-methyl (Z)-4-oxo-3-pentylpent-2-enedioate?
The IUPAC name of 5-O-ethyl 1-O-methyl (Z)-4-oxo-3-pentylpent-2-enedioate (CID 101412874) is 5-O-ethyl 1-O-methyl (Z)-4-oxo-3-pentylpent-2-enedioate.
What is the SMILES notation for 5-O-ethyl 1-O-methyl (Z)-4-oxo-3-pentylpent-2-enedioate?
The canonical SMILES for 5-O-ethyl 1-O-methyl (Z)-4-oxo-3-pentylpent-2-enedioate is CCCCC/C(=C/C(=O)OC)C(=O)C(=O)OCC.
What is the InChIKey of 5-O-ethyl 1-O-methyl (Z)-4-oxo-3-pentylpent-2-enedioate?
The InChIKey is FQDUKJZUPZLLOU-KTKRTIGZSA-N. The full InChI is InChI=1S/C13H20O5/c1-4-6-7-8-10(9-11(14)17-3)12(15)13(16)18-5-2/h9H,4-8H2,1-3H3/b10-9-.
What are the key properties of 5-O-ethyl 1-O-methyl (Z)-4-oxo-3-pentylpent-2-enedioate?
5-O-ethyl 1-O-methyl (Z)-4-oxo-3-pentylpent-2-enedioate has a molecular weight of 256.30 g/mol, XLogP of 1.80, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-ethyl 1-O-methyl (Z)-4-oxo-3-pentylpent-2-enedioate is sourced from PubChem (CID 101412874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).