methyl 2-[2-[2-[1-(1-methoxy-1-oxohexan-2-yl)oxyhexan-2-yloxy]ethoxy]hexoxy]hexanoate

C28H54O8 — CID 10459283

IUPACmethyl 2-[2-[2-[1-(1-methoxy-1-oxohexan-2-yl)oxyhexan-2-yloxy]ethoxy]hexoxy]hexanoate
SMILESCCCCC(COC(CCCC)C(=O)OC)OCCOC(CCCC)COC(CCCC)C(=O)OC
InChIInChI=1S/C28H54O8/c1-7-11-15-23(21-35-25(17-13-9-3)27(29)31-5)33-19-20-34-24(16-12-8-2)22-36-26(18-14-10-4)28(30)32-6/h23-26H,7-22H2,1-6H3
InChIKeyWVUCNAWYFPEWRN-UHFFFAOYSA-N
MW518.73 g/mol
LogP5.63
Rot. Bonds25

About methyl 2-[2-[2-[1-(1-methoxy-1-oxohexan-2-yl)oxyhexan-2-yloxy]ethoxy]hexoxy]hexanoate

methyl 2-[2-[2-[1-(1-methoxy-1-oxohexan-2-yl)oxyhexan-2-yloxy]ethoxy]hexoxy]hexanoate (PubChem CID 10459283) has the molecular formula C28H54O8 and a molecular weight of 518.73 g/mol. Its IUPAC name is methyl 2-[2-[2-[1-(1-methoxy-1-oxohexan-2-yl)oxyhexan-2-yloxy]ethoxy]hexoxy]hexanoate.

Molecular Properties

Compound Namemethyl 2-[2-[2-[1-(1-methoxy-1-oxohexan-2-yl)oxyhexan-2-yloxy]ethoxy]hexoxy]hexanoate
PubChem CID10459283
Molecular FormulaC28H54O8
Molecular Weight518.73 g/mol
Exact Mass518.38
IUPAC Namemethyl 2-[2-[2-[1-(1-methoxy-1-oxohexan-2-yl)oxyhexan-2-yloxy]ethoxy]hexoxy]hexanoate
SMILESCCCCC(COC(CCCC)C(=O)OC)OCCOC(CCCC)COC(CCCC)C(=O)OC
InChIInChI=1S/C28H54O8/c1-7-11-15-23(21-35-25(17-13-9-3)27(29)31-5)33-19-20-34-24(16-12-8-2)22-36-26(18-14-10-4)28(30)32-6/h23-26H,7-22H2,1-6H3
InChIKeyWVUCNAWYFPEWRN-UHFFFAOYSA-N
XLogP5.63
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.73
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[2-[2-[1-(1-methoxy-1-oxohexan-2-yl)oxyhexan-2-yloxy]ethoxy]hexoxy]hexanoate with MolForge

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Related Compounds

2-[2-[2-[1-(1-carboxypentoxy)hexan-2-yloxy]ethoxy]hexoxy]hexanoic acid
CID 10413292
2-[2-[2-[1-(1-carboxynonoxy)decan-2-yloxy]ethoxy]decoxy]decanoic acid
CID 10010065
methyl 2-methoxyheptanoate
CID 87952097
methyl 2-trimethylsilyloxyhexadecanoate
CID 524469
3-(2-methoxybutoxy)nonyl hydrogen carbonate
CID 87841171
2-(2-ethoxyethoxy)heptyl hydrogen carbonate
CID 139923312
bis[2-(2-ethoxyethoxy)octyl] carbonate
CID 87841193
1,2-dibutoxyhexane
CID 19805858
methyl (2S)-2-aminohexanoate
CID 7018840
3-propoxyheptane
CID 91289422
[2-[2-(2-butoxyethoxy)ethoxy]-4-methoxybutyl] hydrogen carbonate
CID 139923197
methyl (2S)-2-hydroxyheptanoate
CID 71444954

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-[1-(1-methoxy-1-oxohexan-2-yl)oxyhexan-2-yloxy]ethoxy]hexoxy]hexanoate?
The IUPAC name of methyl 2-[2-[2-[1-(1-methoxy-1-oxohexan-2-yl)oxyhexan-2-yloxy]ethoxy]hexoxy]hexanoate (CID 10459283) is methyl 2-[2-[2-[1-(1-methoxy-1-oxohexan-2-yl)oxyhexan-2-yloxy]ethoxy]hexoxy]hexanoate.
What is the SMILES notation for methyl 2-[2-[2-[1-(1-methoxy-1-oxohexan-2-yl)oxyhexan-2-yloxy]ethoxy]hexoxy]hexanoate?
The canonical SMILES for methyl 2-[2-[2-[1-(1-methoxy-1-oxohexan-2-yl)oxyhexan-2-yloxy]ethoxy]hexoxy]hexanoate is CCCCC(COC(CCCC)C(=O)OC)OCCOC(CCCC)COC(CCCC)C(=O)OC.
What is the InChIKey of methyl 2-[2-[2-[1-(1-methoxy-1-oxohexan-2-yl)oxyhexan-2-yloxy]ethoxy]hexoxy]hexanoate?
The InChIKey is WVUCNAWYFPEWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54O8/c1-7-11-15-23(21-35-25(17-13-9-3)27(29)31-5)33-19-20-34-24(16-12-8-2)22-36-26(18-14-10-4)28(30)32-6/h23-26H,7-22H2,1-6H3.
What are the key properties of methyl 2-[2-[2-[1-(1-methoxy-1-oxohexan-2-yl)oxyhexan-2-yloxy]ethoxy]hexoxy]hexanoate?
methyl 2-[2-[2-[1-(1-methoxy-1-oxohexan-2-yl)oxyhexan-2-yloxy]ethoxy]hexoxy]hexanoate has a molecular weight of 518.73 g/mol, XLogP of 5.63, 25 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-[1-(1-methoxy-1-oxohexan-2-yl)oxyhexan-2-yloxy]ethoxy]hexoxy]hexanoate is sourced from PubChem (CID 10459283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).