bis(4-methoxybutyl 2-methyl-4-oxopentanoate);bis((4-methoxy-2-methylbutyl) 4-oxopentanoate);bis(4-methoxypentyl 4-oxopentanoate)

C66H120O24 — CID 158644846

IUPACbis(4-methoxybutyl 2-methyl-4-oxopentanoate);bis((4-methoxy-2-methylbutyl) 4-oxopentanoate);bis(4-methoxypentyl 4-oxopentanoate)
SMILESCOC(C)CCCOC(=O)CCC(C)=O.COC(C)CCCOC(=O)CCC(C)=O.COCCC(C)COC(=O)CCC(C)=O.COCCC(C)COC(=O)CCC(C)=O.COCCCCOC(=O)C(C)CC(C)=O.COCCCCOC(=O)C(C)CC(C)=O
InChIInChI=1S/6C11H20O4/c2*1-9(6-7-14-3)8-15-11(13)5-4-10(2)12;2*1-9(12)6-7-11(13)15-8-4-5-10(2)14-3;2*1-9(8-10(2)12)11(13)15-7-5-4-6-14-3/h2*9H,4-8H2,1-3H3;2*10H,4-8H2,1-3H3;2*9H,4-8H2,1-3H3
InChIKeyIAVJFDXTAWDUKI-UHFFFAOYSA-N
MW1297.66 g/mol
LogP9.71
Rot. Bonds48

About bis(4-methoxybutyl 2-methyl-4-oxopentanoate);bis((4-methoxy-2-methylbutyl) 4-oxopentanoate);bis(4-methoxypentyl 4-oxopentanoate)

bis(4-methoxybutyl 2-methyl-4-oxopentanoate);bis((4-methoxy-2-methylbutyl) 4-oxopentanoate);bis(4-methoxypentyl 4-oxopentanoate) (PubChem CID 158644846) has the molecular formula C66H120O24 and a molecular weight of 1297.66 g/mol. Its IUPAC name is bis(4-methoxybutyl 2-methyl-4-oxopentanoate);bis((4-methoxy-2-methylbutyl) 4-oxopentanoate);bis(4-methoxypentyl 4-oxopentanoate).

Molecular Properties

Compound Namebis(4-methoxybutyl 2-methyl-4-oxopentanoate);bis((4-methoxy-2-methylbutyl) 4-oxopentanoate);bis(4-methoxypentyl 4-oxopentanoate)
PubChem CID158644846
Molecular FormulaC66H120O24
Molecular Weight1297.66 g/mol
Exact Mass1296.82
IUPAC Namebis(4-methoxybutyl 2-methyl-4-oxopentanoate);bis((4-methoxy-2-methylbutyl) 4-oxopentanoate);bis(4-methoxypentyl 4-oxopentanoate)
SMILESCOC(C)CCCOC(=O)CCC(C)=O.COC(C)CCCOC(=O)CCC(C)=O.COCCC(C)COC(=O)CCC(C)=O.COCCC(C)COC(=O)CCC(C)=O.COCCCCOC(=O)C(C)CC(C)=O.COCCCCOC(=O)C(C)CC(C)=O
InChIInChI=1S/6C11H20O4/c2*1-9(6-7-14-3)8-15-11(13)5-4-10(2)12;2*1-9(12)6-7-11(13)15-8-4-5-10(2)14-3;2*1-9(8-10(2)12)11(13)15-7-5-4-6-14-3/h2*9H,4-8H2,1-3H3;2*10H,4-8H2,1-3H3;2*9H,4-8H2,1-3H3
InChIKeyIAVJFDXTAWDUKI-UHFFFAOYSA-N
XLogP9.71
TPSA315.60 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds48
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001297.66
LogP ≤ 59.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(4-methoxy-2-methylbutyl) 4-oxopentanoate
CID 18345462
bis(4-methoxy-2-methylbutyl) butanedioate
CID 91701480
6-methoxyhexyl 4-oxopentanoate
CID 89458517
1-O-hexyl 6-O-(4-methoxy-2-methylbutyl) hexanedioate
CID 91702400
methane;4-methoxybutyl 4-oxopentanoate;2-methoxyethyl 4-oxopentanoate
CID 158841487
10-O-(4-methoxy-2-methylbutyl) 1-O-(2-methylpropyl) decanedioate
CID 91702818
1-O-dodecyl 4-O-(5-methoxy-3-methylpentyl) butanedioate
CID 91706763
4-methoxybutyl 5-oxohexanoate
CID 162425985
bis(4-methoxybutyl) 3-methylpentanedioate
CID 101278770
2-[2-(2-methoxypropoxy)propoxy]propyl 4-oxopentanoate
CID 88992784
butanedioic acid;butane-1,4-diol;4-methoxybutyl 4-oxopentanoate
CID 159514467
bis(3-methoxybutyl) pentanedioate
CID 91752160

Frequently Asked Questions

What is the IUPAC name of bis(4-methoxybutyl 2-methyl-4-oxopentanoate);bis((4-methoxy-2-methylbutyl) 4-oxopentanoate);bis(4-methoxypentyl 4-oxopentanoate)?
The IUPAC name of bis(4-methoxybutyl 2-methyl-4-oxopentanoate);bis((4-methoxy-2-methylbutyl) 4-oxopentanoate);bis(4-methoxypentyl 4-oxopentanoate) (CID 158644846) is bis(4-methoxybutyl 2-methyl-4-oxopentanoate);bis((4-methoxy-2-methylbutyl) 4-oxopentanoate);bis(4-methoxypentyl 4-oxopentanoate).
What is the SMILES notation for bis(4-methoxybutyl 2-methyl-4-oxopentanoate);bis((4-methoxy-2-methylbutyl) 4-oxopentanoate);bis(4-methoxypentyl 4-oxopentanoate)?
The canonical SMILES for bis(4-methoxybutyl 2-methyl-4-oxopentanoate);bis((4-methoxy-2-methylbutyl) 4-oxopentanoate);bis(4-methoxypentyl 4-oxopentanoate) is COC(C)CCCOC(=O)CCC(C)=O.COC(C)CCCOC(=O)CCC(C)=O.COCCC(C)COC(=O)CCC(C)=O.COCCC(C)COC(=O)CCC(C)=O.COCCCCOC(=O)C(C)CC(C)=O.COCCCCOC(=O)C(C)CC(C)=O.
What is the InChIKey of bis(4-methoxybutyl 2-methyl-4-oxopentanoate);bis((4-methoxy-2-methylbutyl) 4-oxopentanoate);bis(4-methoxypentyl 4-oxopentanoate)?
The InChIKey is IAVJFDXTAWDUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/6C11H20O4/c2*1-9(6-7-14-3)8-15-11(13)5-4-10(2)12;2*1-9(12)6-7-11(13)15-8-4-5-10(2)14-3;2*1-9(8-10(2)12)11(13)15-7-5-4-6-14-3/h2*9H,4-8H2,1-3H3;2*10H,4-8H2,1-3H3;2*9H,4-8H2,1-3H3.
What are the key properties of bis(4-methoxybutyl 2-methyl-4-oxopentanoate);bis((4-methoxy-2-methylbutyl) 4-oxopentanoate);bis(4-methoxypentyl 4-oxopentanoate)?
bis(4-methoxybutyl 2-methyl-4-oxopentanoate);bis((4-methoxy-2-methylbutyl) 4-oxopentanoate);bis(4-methoxypentyl 4-oxopentanoate) has a molecular weight of 1297.66 g/mol, XLogP of 9.71, 48 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methoxybutyl 2-methyl-4-oxopentanoate);bis((4-methoxy-2-methylbutyl) 4-oxopentanoate);bis(4-methoxypentyl 4-oxopentanoate) is sourced from PubChem (CID 158644846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).