4-[3-[2-[4-(3-hydroxy-2-methylpent-4-en-2-yl)oxy-2-methylbutan-2-yl]oxy-3-[2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl]oxypropoxy]-3-methylbutoxy]-4-methylpent-1-en-3-one

C36H64O9 — CID 87919802

IUPAC4-[3-[2-[4-(3-hydroxy-2-methylpent-4-en-2-yl)oxy-2-methylbutan-2-yl]oxy-3-[2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl]oxypropoxy]-3-methylbutoxy]-4-methylpent-1-en-3-one
SMILESC=CC(=O)C(C)(C)OCCC(C)(C)OCC(COC(C)(C)CCOC(C)(C)C(=O)C=C)OC(C)(C)CCOC(C)(C)C(O)C=C
InChIInChI=1S/C36H64O9/c1-16-28(37)34(10,11)40-22-19-31(4,5)43-25-27(45-33(8,9)21-24-42-36(14,15)30(39)18-3)26-44-32(6,7)20-23-41-35(12,13)29(38)17-2/h16-18,27,30,39H,1-3,19-26H2,4-15H3
InChIKeyMUCGQGXXIYVJTL-UHFFFAOYSA-N
MW640.90 g/mol
LogP6.35
Rot. Bonds26

About 4-[3-[2-[4-(3-hydroxy-2-methylpent-4-en-2-yl)oxy-2-methylbutan-2-yl]oxy-3-[2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl]oxypropoxy]-3-methylbutoxy]-4-methylpent-1-en-3-one

4-[3-[2-[4-(3-hydroxy-2-methylpent-4-en-2-yl)oxy-2-methylbutan-2-yl]oxy-3-[2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl]oxypropoxy]-3-methylbutoxy]-4-methylpent-1-en-3-one (PubChem CID 87919802) has the molecular formula C36H64O9 and a molecular weight of 640.90 g/mol. Its IUPAC name is 4-[3-[2-[4-(3-hydroxy-2-methylpent-4-en-2-yl)oxy-2-methylbutan-2-yl]oxy-3-[2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl]oxypropoxy]-3-methylbutoxy]-4-methylpent-1-en-3-one.

Molecular Properties

Compound Name4-[3-[2-[4-(3-hydroxy-2-methylpent-4-en-2-yl)oxy-2-methylbutan-2-yl]oxy-3-[2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl]oxypropoxy]-3-methylbutoxy]-4-methylpent-1-en-3-one
PubChem CID87919802
Molecular FormulaC36H64O9
Molecular Weight640.90 g/mol
Exact Mass640.46
IUPAC Name4-[3-[2-[4-(3-hydroxy-2-methylpent-4-en-2-yl)oxy-2-methylbutan-2-yl]oxy-3-[2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl]oxypropoxy]-3-methylbutoxy]-4-methylpent-1-en-3-one
SMILESC=CC(=O)C(C)(C)OCCC(C)(C)OCC(COC(C)(C)CCOC(C)(C)C(=O)C=C)OC(C)(C)CCOC(C)(C)C(O)C=C
InChIInChI=1S/C36H64O9/c1-16-28(37)34(10,11)40-22-19-31(4,5)43-25-27(45-33(8,9)21-24-42-36(14,15)30(39)18-3)26-44-32(6,7)20-23-41-35(12,13)29(38)17-2/h16-18,27,30,39H,1-3,19-26H2,4-15H3
InChIKeyMUCGQGXXIYVJTL-UHFFFAOYSA-N
XLogP6.35
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds26
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.90
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[3-[2-[4-(3-hydroxy-2-methylpent-4-en-2-yl)oxy-2-methylbutan-2-yl]oxy-3-[2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl]oxypropoxy]-3-methylbutoxy]-4-methylpent-1-en-3-one with MolForge

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Related Compounds

4-[4-[1-[2-(2-methoxyethoxy)ethoxy]-5-[3-[2-(2-methoxyethoxy)ethoxy]-3-methylbutoxy]-4,4,5-trimethylhexan-2-yl]oxy-3,3,4-trimethylpentoxy]-4-methylpent-1-en-3-one
CID 123317002
11-hydroxyheptadecyl 2-[3-[2,3-bis[[4-[1-(11-hydroxyheptadecoxy)-2-methyl-1-oxopropan-2-yl]oxy-2-methylbutan-2-yl]oxy]propoxy]-3-methylbutoxy]-2-methylpropanoate
CID 167110057
3-methyl-1-[2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl]pyrrole-2,5-dione
CID 144745833
4-methyl-4-[3-methyl-3-[4-[2-[4-[3-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl]oxyphenyl]propan-2-yl]phenoxy]butoxy]pent-1-en-3-one
CID 145144178
2-[3-[2-hydroxy-3-(2-methyl-4-propan-2-yloxybutan-2-yl)oxypropoxy]-3-methylbutoxy]-2,4,4,7-tetramethyloctan-3-one
CID 170259709
2,3-bis[(2-methylpropan-2-yl)oxy]propyl prop-2-enoate
CID 167170531
(2,5-dioxopyrrolidin-1-yl) 3-[3-[2-[4-[4-(2,5-dioxopyrrolidin-1-yl)oxy-2-methyl-4-oxobutan-2-yl]oxy-2-methylbutan-2-yl]oxy-3-(2-methyl-4-propan-2-yloxybutan-2-yl)oxypropoxy]-3-methylbutoxy]-3-methylbutanoate
CID 121265065
3-[3-[2-hydroxy-3-[4-(4-hydroxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxypropoxy]-3-methylbutoxy]-3-methylbutan-1-ol
CID 121265139
3-[3-methyl-3-(2-prop-2-enoyloxyethoxy)butoxy]butyl prop-2-enoate
CID 89231934
4-methyl-4-[3-methyl-3-[2-(3-methylbutoxy)-3-[(2-methylpropan-2-yl)oxy]propoxy]butoxy]pentanal
CID 121263414
N-[3-[2-methyl-4-[2-methyl-4-(prop-2-enoylamino)butan-2-yl]oxybutan-2-yl]oxypropyl]prop-2-enamide
CID 144596587
[2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl] 3-[4-(4-formylphenyl)piperazin-1-yl]propanoate
CID 147536571

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[4-(3-hydroxy-2-methylpent-4-en-2-yl)oxy-2-methylbutan-2-yl]oxy-3-[2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl]oxypropoxy]-3-methylbutoxy]-4-methylpent-1-en-3-one?
The IUPAC name of 4-[3-[2-[4-(3-hydroxy-2-methylpent-4-en-2-yl)oxy-2-methylbutan-2-yl]oxy-3-[2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl]oxypropoxy]-3-methylbutoxy]-4-methylpent-1-en-3-one (CID 87919802) is 4-[3-[2-[4-(3-hydroxy-2-methylpent-4-en-2-yl)oxy-2-methylbutan-2-yl]oxy-3-[2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl]oxypropoxy]-3-methylbutoxy]-4-methylpent-1-en-3-one.
What is the SMILES notation for 4-[3-[2-[4-(3-hydroxy-2-methylpent-4-en-2-yl)oxy-2-methylbutan-2-yl]oxy-3-[2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl]oxypropoxy]-3-methylbutoxy]-4-methylpent-1-en-3-one?
The canonical SMILES for 4-[3-[2-[4-(3-hydroxy-2-methylpent-4-en-2-yl)oxy-2-methylbutan-2-yl]oxy-3-[2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl]oxypropoxy]-3-methylbutoxy]-4-methylpent-1-en-3-one is C=CC(=O)C(C)(C)OCCC(C)(C)OCC(COC(C)(C)CCOC(C)(C)C(=O)C=C)OC(C)(C)CCOC(C)(C)C(O)C=C.
What is the InChIKey of 4-[3-[2-[4-(3-hydroxy-2-methylpent-4-en-2-yl)oxy-2-methylbutan-2-yl]oxy-3-[2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl]oxypropoxy]-3-methylbutoxy]-4-methylpent-1-en-3-one?
The InChIKey is MUCGQGXXIYVJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H64O9/c1-16-28(37)34(10,11)40-22-19-31(4,5)43-25-27(45-33(8,9)21-24-42-36(14,15)30(39)18-3)26-44-32(6,7)20-23-41-35(12,13)29(38)17-2/h16-18,27,30,39H,1-3,19-26H2,4-15H3.
What are the key properties of 4-[3-[2-[4-(3-hydroxy-2-methylpent-4-en-2-yl)oxy-2-methylbutan-2-yl]oxy-3-[2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl]oxypropoxy]-3-methylbutoxy]-4-methylpent-1-en-3-one?
4-[3-[2-[4-(3-hydroxy-2-methylpent-4-en-2-yl)oxy-2-methylbutan-2-yl]oxy-3-[2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl]oxypropoxy]-3-methylbutoxy]-4-methylpent-1-en-3-one has a molecular weight of 640.90 g/mol, XLogP of 6.35, 26 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[4-(3-hydroxy-2-methylpent-4-en-2-yl)oxy-2-methylbutan-2-yl]oxy-3-[2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl]oxypropoxy]-3-methylbutoxy]-4-methylpent-1-en-3-one is sourced from PubChem (CID 87919802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).