2-[4-(1,4-dioxopent-1-en-2-yloxy)butoxy]pent-1-ene-1,4-dione

C14H18O6 — CID 139792938

IUPAC2-[4-(1,4-dioxopent-1-en-2-yloxy)butoxy]pent-1-ene-1,4-dione
SMILESCC(=O)CC(=C=O)OCCCCOC(=C=O)CC(C)=O
InChIInChI=1S/C14H18O6/c1-11(17)7-13(9-15)19-5-3-4-6-20-14(10-16)8-12(2)18/h3-8H2,1-2H3
InChIKeyADZQXLDKULJMRU-UHFFFAOYSA-N
MW282.29 g/mol
LogP1.19
Rot. Bonds11

About 2-[4-(1,4-dioxopent-1-en-2-yloxy)butoxy]pent-1-ene-1,4-dione

2-[4-(1,4-dioxopent-1-en-2-yloxy)butoxy]pent-1-ene-1,4-dione (PubChem CID 139792938) has the molecular formula C14H18O6 and a molecular weight of 282.29 g/mol. Its IUPAC name is 2-[4-(1,4-dioxopent-1-en-2-yloxy)butoxy]pent-1-ene-1,4-dione.

Molecular Properties

Compound Name2-[4-(1,4-dioxopent-1-en-2-yloxy)butoxy]pent-1-ene-1,4-dione
PubChem CID139792938
Molecular FormulaC14H18O6
Molecular Weight282.29 g/mol
Exact Mass282.11
IUPAC Name2-[4-(1,4-dioxopent-1-en-2-yloxy)butoxy]pent-1-ene-1,4-dione
SMILESCC(=O)CC(=C=O)OCCCCOC(=C=O)CC(C)=O
InChIInChI=1S/C14H18O6/c1-11(17)7-13(9-15)19-5-3-4-6-20-14(10-16)8-12(2)18/h3-8H2,1-2H3
InChIKeyADZQXLDKULJMRU-UHFFFAOYSA-N
XLogP1.19
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

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Related Compounds

18-(3-oxobutanoyloxy)octadecyl 3-oxobutanoate
CID 174867872
4-[4-(3-oxobutanoyloxy)butoxy]butyl 3-oxobutanoate
CID 19862823
dodecyl 3-oxobutanoate;iridium(3+)
CID 159927112
tetradecyl 3-oxobutanoate
CID 3018053
11-acetyloxyundecyl acetate
CID 87784419
CID 157257666
CID 157257666
3-chloropropyl 3-oxobutanoate
CID 10511540
7-[4-[7-(3-oxobutanoyloxy)heptoxy]phenoxy]heptyl 3-oxobutanoate
CID 53343847
pentane-2,4-dione;propan-2-one;ruthenium
CID 175213221
tris(butyl 3-oxobutanoate);iron(3+)
CID 175088782
Lithium pentane-2,4-dione
CID 86735745
4-(diethylamino)butyl 3-oxobutanoate
CID 150051023

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,4-dioxopent-1-en-2-yloxy)butoxy]pent-1-ene-1,4-dione?
The IUPAC name of 2-[4-(1,4-dioxopent-1-en-2-yloxy)butoxy]pent-1-ene-1,4-dione (CID 139792938) is 2-[4-(1,4-dioxopent-1-en-2-yloxy)butoxy]pent-1-ene-1,4-dione.
What is the SMILES notation for 2-[4-(1,4-dioxopent-1-en-2-yloxy)butoxy]pent-1-ene-1,4-dione?
The canonical SMILES for 2-[4-(1,4-dioxopent-1-en-2-yloxy)butoxy]pent-1-ene-1,4-dione is CC(=O)CC(=C=O)OCCCCOC(=C=O)CC(C)=O.
What is the InChIKey of 2-[4-(1,4-dioxopent-1-en-2-yloxy)butoxy]pent-1-ene-1,4-dione?
The InChIKey is ADZQXLDKULJMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O6/c1-11(17)7-13(9-15)19-5-3-4-6-20-14(10-16)8-12(2)18/h3-8H2,1-2H3.
What are the key properties of 2-[4-(1,4-dioxopent-1-en-2-yloxy)butoxy]pent-1-ene-1,4-dione?
2-[4-(1,4-dioxopent-1-en-2-yloxy)butoxy]pent-1-ene-1,4-dione has a molecular weight of 282.29 g/mol, XLogP of 1.19, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,4-dioxopent-1-en-2-yloxy)butoxy]pent-1-ene-1,4-dione is sourced from PubChem (CID 139792938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).