1-O-ethyl 5-O-pent-4-en-2-yl pentanedioate

C12H20O4 — CID 91718098

IUPAC1-O-ethyl 5-O-pent-4-en-2-yl pentanedioate
SMILESC=CCC(C)OC(=O)CCCC(=O)OCC
InChIInChI=1S/C12H20O4/c1-4-7-10(3)16-12(14)9-6-8-11(13)15-5-2/h4,10H,1,5-9H2,2-3H3
InChIKeyGDEDGLNVWZRKKN-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.23
Rot. Bonds8

About 1-O-ethyl 5-O-pent-4-en-2-yl pentanedioate

1-O-ethyl 5-O-pent-4-en-2-yl pentanedioate (PubChem CID 91718098) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 1-O-ethyl 5-O-pent-4-en-2-yl pentanedioate.

Molecular Properties

Compound Name1-O-ethyl 5-O-pent-4-en-2-yl pentanedioate
PubChem CID91718098
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name1-O-ethyl 5-O-pent-4-en-2-yl pentanedioate
SMILESC=CCC(C)OC(=O)CCCC(=O)OCC
InChIInChI=1S/C12H20O4/c1-4-7-10(3)16-12(14)9-6-8-11(13)15-5-2/h4,10H,1,5-9H2,2-3H3
InChIKeyGDEDGLNVWZRKKN-UHFFFAOYSA-N
XLogP2.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.23
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

Glutaric acid, hex-4-en-1-yl 1,1,1-trifluoroprop-2-yl ester
CID 91697833
Adipic acid, butyl pent-4-en-2-yl ester
CID 91713855
Glutaric acid, hexa-1,5-dien-3-yl 1,1,1-trifluoroprop-2-yl ester
CID 91734353
Glutaric acid, di(3-methylbut-3-enyl) ester
CID 91694432
Glutaric acid, di(but-3-en-2-yl) ester
CID 91705687
Glutaric acid, hex-5-en-1-yl 1,1,1-trifluoroprop-2-yl ester
CID 91734251
Glutaric acid, hepta-1,6-dien-4-yl 1,1,1-trifluoroprop-2-yl ester
CID 91734355
Glutaric acid, 2,2,3,3-tetrafluoropropyl pent-4-en-2-yl ester
CID 91736584
Glutaric acid, hepta-1,6-dien-4-yl 2,2,3,3-tetrafluoropropyl ester
CID 91736589
Glutaric acid, 2,2,3,3,4,4,5,5-octafluoropentyl pent-4-en-2-yl ester
CID 91742885
Glutaric acid, hepta-1,6-dien-4-yl 2,2,3,3,4,4,5,5-octafluoropentyl ester
CID 91742889
Glutaric acid, di(pent-4-enyl) ester
CID 91694556

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 5-O-pent-4-en-2-yl pentanedioate?
The IUPAC name of 1-O-ethyl 5-O-pent-4-en-2-yl pentanedioate (CID 91718098) is 1-O-ethyl 5-O-pent-4-en-2-yl pentanedioate.
What is the SMILES notation for 1-O-ethyl 5-O-pent-4-en-2-yl pentanedioate?
The canonical SMILES for 1-O-ethyl 5-O-pent-4-en-2-yl pentanedioate is C=CCC(C)OC(=O)CCCC(=O)OCC.
What is the InChIKey of 1-O-ethyl 5-O-pent-4-en-2-yl pentanedioate?
The InChIKey is GDEDGLNVWZRKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-4-7-10(3)16-12(14)9-6-8-11(13)15-5-2/h4,10H,1,5-9H2,2-3H3.
What are the key properties of 1-O-ethyl 5-O-pent-4-en-2-yl pentanedioate?
1-O-ethyl 5-O-pent-4-en-2-yl pentanedioate has a molecular weight of 228.29 g/mol, XLogP of 2.23, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 5-O-pent-4-en-2-yl pentanedioate is sourced from PubChem (CID 91718098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).