2-[2-[6-(2-ethylbutoxy)-2-methyl-3,6-dioxohex-4-en-2-yl]oxypropoxy]propyl 5-methyl-5-(2-methylbutoxy)-4-oxohex-2-enoate

C31H52O9 — CID 123354943

IUPAC2-[2-[6-(2-ethylbutoxy)-2-methyl-3,6-dioxohex-4-en-2-yl]oxypropoxy]propyl 5-methyl-5-(2-methylbutoxy)-4-oxohex-2-enoate
SMILESCCC(C)COC(C)(C)C(=O)C=CC(=O)OCC(C)OCC(C)OC(C)(C)C(=O)C=CC(=O)OCC(CC)CC
InChIInChI=1S/C31H52O9/c1-11-22(4)18-39-30(7,8)26(32)14-16-28(34)37-19-23(5)36-20-24(6)40-31(9,10)27(33)15-17-29(35)38-21-25(12-2)13-3/h14-17,22-25H,11-13,18-21H2,1-10H3
InChIKeyDBTDLIDLWWVFRM-UHFFFAOYSA-N
MW568.75 g/mol
LogP5.19
Rot. Bonds21

About 2-[2-[6-(2-ethylbutoxy)-2-methyl-3,6-dioxohex-4-en-2-yl]oxypropoxy]propyl 5-methyl-5-(2-methylbutoxy)-4-oxohex-2-enoate

2-[2-[6-(2-ethylbutoxy)-2-methyl-3,6-dioxohex-4-en-2-yl]oxypropoxy]propyl 5-methyl-5-(2-methylbutoxy)-4-oxohex-2-enoate (PubChem CID 123354943) has the molecular formula C31H52O9 and a molecular weight of 568.75 g/mol. Its IUPAC name is 2-[2-[6-(2-ethylbutoxy)-2-methyl-3,6-dioxohex-4-en-2-yl]oxypropoxy]propyl 5-methyl-5-(2-methylbutoxy)-4-oxohex-2-enoate.

Molecular Properties

Compound Name2-[2-[6-(2-ethylbutoxy)-2-methyl-3,6-dioxohex-4-en-2-yl]oxypropoxy]propyl 5-methyl-5-(2-methylbutoxy)-4-oxohex-2-enoate
PubChem CID123354943
Molecular FormulaC31H52O9
Molecular Weight568.75 g/mol
Exact Mass568.36
IUPAC Name2-[2-[6-(2-ethylbutoxy)-2-methyl-3,6-dioxohex-4-en-2-yl]oxypropoxy]propyl 5-methyl-5-(2-methylbutoxy)-4-oxohex-2-enoate
SMILESCCC(C)COC(C)(C)C(=O)C=CC(=O)OCC(C)OCC(C)OC(C)(C)C(=O)C=CC(=O)OCC(CC)CC
InChIInChI=1S/C31H52O9/c1-11-22(4)18-39-30(7,8)26(32)14-16-28(34)37-19-23(5)36-20-24(6)40-31(9,10)27(33)15-17-29(35)38-21-25(12-2)13-3/h14-17,22-25H,11-13,18-21H2,1-10H3
InChIKeyDBTDLIDLWWVFRM-UHFFFAOYSA-N
XLogP5.19
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.75
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[2-[6-(2-ethylbutoxy)-2-methyl-3,6-dioxohex-4-en-2-yl]oxypropoxy]propyl 5-methyl-5-(2-methylbutoxy)-4-oxohex-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

Bis(2-ethylbutyl) 2,9-dimethyl-4,7-dioxo-3,8-dioxadec-5-enedioate
CID 5977862
[3-acetyloxy-2-(acetyloxymethyl)-4-methoxy-4-oxobutyl] (2E,6E)-4,5-diacetyloxyocta-2,6-dienoate
CID 10696286
[3-methyl-3-[(E)-6-methyl-6-(2-methyl-1-prop-2-enoyloxypropan-2-yl)oxyhept-3-en-2-yl]oxy-2-oxobutyl] prop-2-enoate
CID 118667283
2-[2-[5-(2-Ethylhexoxy)-2,5-dioxopent-3-enoxy]propoxy]propyl 5-(2-ethylhexoxy)-4-oxopent-2-enoate
CID 123300141
5-[1-[1-(5-Hydroxy-5-methyl-4-oxohex-2-enoyl)oxypropan-2-yloxy]propan-2-yloxy]-5-methyl-4-oxohex-2-enoic acid
CID 123905657
2-[2-[(E)-6-(2-ethylhexoxy)-2-methyl-3,6-dioxohex-4-en-2-yl]oxypropoxy]propyl (E)-5-(2-ethylhexoxy)-5-methyl-4-oxohex-2-enoate
CID 138728710
1-O-ethyl 4-O-(3-methylbutan-2-yl) (E)-3-[(E)-4-[(E)-1,4-diethoxy-1,4-dioxobut-2-en-2-yl]oxy-4-oxobut-2-enoyl]oxy-2-propan-2-ylbut-2-enedioate
CID 140723107
ethane;2-[(4E,6Z)-4-ethenyl-2-methyl-3-oxoocta-4,6-dien-2-yl]oxyethyl (2E,3Z)-2-propylidenehexa-3,5-dienoate
CID 144507860
ethane;1-[(4E,6Z)-2-methyl-3-oxo-4-[(Z)-prop-1-enyl]octa-4,6-dien-2-yl]oxypropan-2-yl (Z,2E)-2-ethylidenehex-3-enoate
CID 144507862
[2-oxo-2-(3-oxobutan-2-yloxy)ethyl] (Z)-5,5-dimethyl-4-oxohex-2-enoate;[2-oxo-2-(3-oxobutan-2-yloxy)ethyl] (E)-5,5-dimethyl-4-oxohex-2-enoate;[1-oxo-1-(2-oxopropoxy)propan-2-yl] (Z)-5,5-dimethyl-4-oxohex-2-enoate;[1-oxo-1-(2-oxopropoxy)propan-2-yl] (E)-5,5-dimethyl-4-oxohex-2-enoate
CID 158291857
2-[(2-methylpropan-2-yl)oxy]propyl (Z)-5-[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]-5-methyl-4-oxohex-2-enoate
CID 166868525
2-[(2-methylpropan-2-yl)oxy]propyl (E)-5-[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]-5-methyl-4-oxohex-2-enoate
CID 166868533

Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-(2-ethylbutoxy)-2-methyl-3,6-dioxohex-4-en-2-yl]oxypropoxy]propyl 5-methyl-5-(2-methylbutoxy)-4-oxohex-2-enoate?
The IUPAC name of 2-[2-[6-(2-ethylbutoxy)-2-methyl-3,6-dioxohex-4-en-2-yl]oxypropoxy]propyl 5-methyl-5-(2-methylbutoxy)-4-oxohex-2-enoate (CID 123354943) is 2-[2-[6-(2-ethylbutoxy)-2-methyl-3,6-dioxohex-4-en-2-yl]oxypropoxy]propyl 5-methyl-5-(2-methylbutoxy)-4-oxohex-2-enoate.
What is the SMILES notation for 2-[2-[6-(2-ethylbutoxy)-2-methyl-3,6-dioxohex-4-en-2-yl]oxypropoxy]propyl 5-methyl-5-(2-methylbutoxy)-4-oxohex-2-enoate?
The canonical SMILES for 2-[2-[6-(2-ethylbutoxy)-2-methyl-3,6-dioxohex-4-en-2-yl]oxypropoxy]propyl 5-methyl-5-(2-methylbutoxy)-4-oxohex-2-enoate is CCC(C)COC(C)(C)C(=O)C=CC(=O)OCC(C)OCC(C)OC(C)(C)C(=O)C=CC(=O)OCC(CC)CC.
What is the InChIKey of 2-[2-[6-(2-ethylbutoxy)-2-methyl-3,6-dioxohex-4-en-2-yl]oxypropoxy]propyl 5-methyl-5-(2-methylbutoxy)-4-oxohex-2-enoate?
The InChIKey is DBTDLIDLWWVFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52O9/c1-11-22(4)18-39-30(7,8)26(32)14-16-28(34)37-19-23(5)36-20-24(6)40-31(9,10)27(33)15-17-29(35)38-21-25(12-2)13-3/h14-17,22-25H,11-13,18-21H2,1-10H3.
What are the key properties of 2-[2-[6-(2-ethylbutoxy)-2-methyl-3,6-dioxohex-4-en-2-yl]oxypropoxy]propyl 5-methyl-5-(2-methylbutoxy)-4-oxohex-2-enoate?
2-[2-[6-(2-ethylbutoxy)-2-methyl-3,6-dioxohex-4-en-2-yl]oxypropoxy]propyl 5-methyl-5-(2-methylbutoxy)-4-oxohex-2-enoate has a molecular weight of 568.75 g/mol, XLogP of 5.19, 21 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[6-(2-ethylbutoxy)-2-methyl-3,6-dioxohex-4-en-2-yl]oxypropoxy]propyl 5-methyl-5-(2-methylbutoxy)-4-oxohex-2-enoate is sourced from PubChem (CID 123354943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).