butanedioic acid;butane-1,4-diol;4-methoxybutyl 4-oxopentanoate

C18H34O10 — CID 159514467

IUPACbutanedioic acid;butane-1,4-diol;4-methoxybutyl 4-oxopentanoate
SMILESCOCCCCOC(=O)CCC(C)=O.O=C(O)CCC(=O)O.OCCCCO
InChIInChI=1S/C10H18O4.C4H6O4.C4H10O2/c1-9(11)5-6-10(12)14-8-4-3-7-13-2;5-3(6)1-2-4(7)8;5-3-1-2-4-6/h3-8H2,1-2H3;1-2H2,(H,5,6)(H,7,8);5-6H,1-4H2
InChIKeyMAZWAIWSTDRNFB-UHFFFAOYSA-N
MW410.46 g/mol
LogP1.01
Rot. Bonds14

About butanedioic acid;butane-1,4-diol;4-methoxybutyl 4-oxopentanoate

butanedioic acid;butane-1,4-diol;4-methoxybutyl 4-oxopentanoate (PubChem CID 159514467) has the molecular formula C18H34O10 and a molecular weight of 410.46 g/mol. Its IUPAC name is butanedioic acid;butane-1,4-diol;4-methoxybutyl 4-oxopentanoate.

Molecular Properties

Compound Namebutanedioic acid;butane-1,4-diol;4-methoxybutyl 4-oxopentanoate
PubChem CID159514467
Molecular FormulaC18H34O10
Molecular Weight410.46 g/mol
Exact Mass410.22
IUPAC Namebutanedioic acid;butane-1,4-diol;4-methoxybutyl 4-oxopentanoate
SMILESCOCCCCOC(=O)CCC(C)=O.O=C(O)CCC(=O)O.OCCCCO
InChIInChI=1S/C10H18O4.C4H6O4.C4H10O2/c1-9(11)5-6-10(12)14-8-4-3-7-13-2;5-3(6)1-2-4(7)8;5-3-1-2-4-6/h3-8H2,1-2H3;1-2H2,(H,5,6)(H,7,8);5-6H,1-4H2
InChIKeyMAZWAIWSTDRNFB-UHFFFAOYSA-N
XLogP1.01
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 51.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-methoxyhexyl 4-oxopentanoate
CID 89458517
methane;4-methoxybutyl 4-oxopentanoate;2-methoxyethyl 4-oxopentanoate
CID 158841487
bis(bis(4-hydroxybutyl) butanedioate);hexanedioic acid
CID 174534613
4-methoxybutyl 5-oxohexanoate
CID 162425985
butane-1,4-diol;bis(4-oxopentanoic acid)
CID 87560661
4-[6-(4-hydroxybutoxy)-6-oxohexanoyl]oxy-4-oxobutanoic acid
CID 174659334
6-[6-[6-[6-[6-[6-[6-[6-[6-(6-hydroxyhexanoyloxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoic acid
CID 88979293
15-(15-hydroxypentadecanoyloxy)pentadecanoic acid
CID 5204801
8-(7-hydroxyheptoxy)-8-oxooctanoic acid
CID 162853093
5-(6-hydroxyhexanoyloxy)pentanoic acid
CID 87986375
5-(22-hydroxydocosoxy)-5-oxopentanoic acid
CID 102355782
7-(7-hydroxyheptanoyloxy)heptanoic acid
CID 90997926

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;butane-1,4-diol;4-methoxybutyl 4-oxopentanoate?
The IUPAC name of butanedioic acid;butane-1,4-diol;4-methoxybutyl 4-oxopentanoate (CID 159514467) is butanedioic acid;butane-1,4-diol;4-methoxybutyl 4-oxopentanoate.
What is the SMILES notation for butanedioic acid;butane-1,4-diol;4-methoxybutyl 4-oxopentanoate?
The canonical SMILES for butanedioic acid;butane-1,4-diol;4-methoxybutyl 4-oxopentanoate is COCCCCOC(=O)CCC(C)=O.O=C(O)CCC(=O)O.OCCCCO.
What is the InChIKey of butanedioic acid;butane-1,4-diol;4-methoxybutyl 4-oxopentanoate?
The InChIKey is MAZWAIWSTDRNFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4.C4H6O4.C4H10O2/c1-9(11)5-6-10(12)14-8-4-3-7-13-2;5-3(6)1-2-4(7)8;5-3-1-2-4-6/h3-8H2,1-2H3;1-2H2,(H,5,6)(H,7,8);5-6H,1-4H2.
What are the key properties of butanedioic acid;butane-1,4-diol;4-methoxybutyl 4-oxopentanoate?
butanedioic acid;butane-1,4-diol;4-methoxybutyl 4-oxopentanoate has a molecular weight of 410.46 g/mol, XLogP of 1.01, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;butane-1,4-diol;4-methoxybutyl 4-oxopentanoate is sourced from PubChem (CID 159514467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).