5-[2-[2,3-bis[2-(4-methyl-3-oxopent-4-enoxy)ethoxy]propoxy]ethoxy]-2-methylpent-1-en-3-one

C27H44O9 — CID 21349203

IUPAC5-[2-[2,3-bis[2-(4-methyl-3-oxopent-4-enoxy)ethoxy]propoxy]ethoxy]-2-methylpent-1-en-3-one
SMILESC=C(C)C(=O)CCOCCOCC(COCCOCCC(=O)C(=C)C)OCCOCCC(=O)C(=C)C
InChIInChI=1S/C27H44O9/c1-21(2)25(28)7-10-31-13-15-34-19-24(36-18-17-33-12-9-27(30)23(5)6)20-35-16-14-32-11-8-26(29)22(3)4/h24H,1,3,5,7-20H2,2,4,6H3
InChIKeyJPFQYFLLYUPHER-UHFFFAOYSA-N
MW512.64 g/mol
LogP3.06
Rot. Bonds26

About 5-[2-[2,3-bis[2-(4-methyl-3-oxopent-4-enoxy)ethoxy]propoxy]ethoxy]-2-methylpent-1-en-3-one

5-[2-[2,3-bis[2-(4-methyl-3-oxopent-4-enoxy)ethoxy]propoxy]ethoxy]-2-methylpent-1-en-3-one (PubChem CID 21349203) has the molecular formula C27H44O9 and a molecular weight of 512.64 g/mol. Its IUPAC name is 5-[2-[2,3-bis[2-(4-methyl-3-oxopent-4-enoxy)ethoxy]propoxy]ethoxy]-2-methylpent-1-en-3-one.

Molecular Properties

Compound Name5-[2-[2,3-bis[2-(4-methyl-3-oxopent-4-enoxy)ethoxy]propoxy]ethoxy]-2-methylpent-1-en-3-one
PubChem CID21349203
Molecular FormulaC27H44O9
Molecular Weight512.64 g/mol
Exact Mass512.30
IUPAC Name5-[2-[2,3-bis[2-(4-methyl-3-oxopent-4-enoxy)ethoxy]propoxy]ethoxy]-2-methylpent-1-en-3-one
SMILESC=C(C)C(=O)CCOCCOCC(COCCOCCC(=O)C(=C)C)OCCOCCC(=O)C(=C)C
InChIInChI=1S/C27H44O9/c1-21(2)25(28)7-10-31-13-15-34-19-24(36-18-17-33-12-9-27(30)23(5)6)20-35-16-14-32-11-8-26(29)22(3)4/h24H,1,3,5,7-20H2,2,4,6H3
InChIKeyJPFQYFLLYUPHER-UHFFFAOYSA-N
XLogP3.06
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds26
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.64
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-[2-[2,3-bis[2-(4-methyl-3-oxopent-4-enoxy)ethoxy]propoxy]ethoxy]-2-methylpent-1-en-3-one with MolForge

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Related Compounds

2-Methyl-5-propan-2-yloxypent-1-en-3-one
CID 58330229
5-[2,3-Bis(4-methyl-3-oxopent-4-enoxy)propoxy]-2-methylpent-1-en-3-one
CID 59972182
2-Methyl-5-[2-[2-[2-[2-(3-oxopent-4-enoxy)ethoxy]ethoxy]ethoxy]ethoxy]pent-1-en-3-one
CID 90191283
Tetrakis(4-methyl-3-oxopent-4-en-1-olate);titanium(4+)
CID 101172821
5-(2-Ethyloxetan-3-yl)oxy-2-methylpent-1-en-3-one
CID 118482934
(4S)-4-[2-[(2R)-2-ethoxypropoxy]propoxy]-5-[(2S)-1-[(2R)-1-[(2R)-1-methoxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxy-2,4-dimethylpent-1-en-3-one
CID 142667679
1,3-Bis(2-methoxypropoxy)-2,2-bis(2-methoxypropoxymethyl)propane;3-methylbut-3-en-2-one
CID 161857621
5-(2-Methoxyethoxy)-2-methylpent-1-en-3-one
CID 102927258

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2,3-bis[2-(4-methyl-3-oxopent-4-enoxy)ethoxy]propoxy]ethoxy]-2-methylpent-1-en-3-one?
The IUPAC name of 5-[2-[2,3-bis[2-(4-methyl-3-oxopent-4-enoxy)ethoxy]propoxy]ethoxy]-2-methylpent-1-en-3-one (CID 21349203) is 5-[2-[2,3-bis[2-(4-methyl-3-oxopent-4-enoxy)ethoxy]propoxy]ethoxy]-2-methylpent-1-en-3-one.
What is the SMILES notation for 5-[2-[2,3-bis[2-(4-methyl-3-oxopent-4-enoxy)ethoxy]propoxy]ethoxy]-2-methylpent-1-en-3-one?
The canonical SMILES for 5-[2-[2,3-bis[2-(4-methyl-3-oxopent-4-enoxy)ethoxy]propoxy]ethoxy]-2-methylpent-1-en-3-one is C=C(C)C(=O)CCOCCOCC(COCCOCCC(=O)C(=C)C)OCCOCCC(=O)C(=C)C.
What is the InChIKey of 5-[2-[2,3-bis[2-(4-methyl-3-oxopent-4-enoxy)ethoxy]propoxy]ethoxy]-2-methylpent-1-en-3-one?
The InChIKey is JPFQYFLLYUPHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O9/c1-21(2)25(28)7-10-31-13-15-34-19-24(36-18-17-33-12-9-27(30)23(5)6)20-35-16-14-32-11-8-26(29)22(3)4/h24H,1,3,5,7-20H2,2,4,6H3.
What are the key properties of 5-[2-[2,3-bis[2-(4-methyl-3-oxopent-4-enoxy)ethoxy]propoxy]ethoxy]-2-methylpent-1-en-3-one?
5-[2-[2,3-bis[2-(4-methyl-3-oxopent-4-enoxy)ethoxy]propoxy]ethoxy]-2-methylpent-1-en-3-one has a molecular weight of 512.64 g/mol, XLogP of 3.06, 26 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2,3-bis[2-(4-methyl-3-oxopent-4-enoxy)ethoxy]propoxy]ethoxy]-2-methylpent-1-en-3-one is sourced from PubChem (CID 21349203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).