methyl 2,4,5,6,7-pentamethoxyheptanoate

C13H26O7 — CID 582206

IUPACmethyl 2,4,5,6,7-pentamethoxyheptanoate
SMILESCOCC(OC)C(OC)C(CC(OC)C(=O)OC)OC
InChIInChI=1S/C13H26O7/c1-15-8-11(18-4)12(19-5)9(16-2)7-10(17-3)13(14)20-6/h9-12H,7-8H2,1-6H3
InChIKeyICPSPLWTFZBPJG-UHFFFAOYSA-N
MW294.34 g/mol
LogP0.26
Rot. Bonds11

About methyl 2,4,5,6,7-pentamethoxyheptanoate

methyl 2,4,5,6,7-pentamethoxyheptanoate (PubChem CID 582206) has the molecular formula C13H26O7 and a molecular weight of 294.34 g/mol. Its IUPAC name is methyl 2,4,5,6,7-pentamethoxyheptanoate.

Molecular Properties

Compound Namemethyl 2,4,5,6,7-pentamethoxyheptanoate
PubChem CID582206
Molecular FormulaC13H26O7
Molecular Weight294.34 g/mol
Exact Mass294.17
IUPAC Namemethyl 2,4,5,6,7-pentamethoxyheptanoate
SMILESCOCC(OC)C(OC)C(CC(OC)C(=O)OC)OC
InChIInChI=1S/C13H26O7/c1-15-8-11(18-4)12(19-5)9(16-2)7-10(17-3)13(14)20-6/h9-12H,7-8H2,1-6H3
InChIKeyICPSPLWTFZBPJG-UHFFFAOYSA-N
XLogP0.26
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,4S,5R)-2,4,5,6-tetramethoxyhexanoic acid
CID 101261454
(2R,3R,4S,5S)-1,2,4,5,6-pentamethoxyhexan-3-ol
CID 15689262
(2,4-diacetyloxy-3,5-dimethoxypentyl) acetate
CID 539466
methyl 3-bromo-2-methoxypropanoate
CID 13085535
methyl (2S)-2-amino-3-methoxypropanoate
CID 11182627
1,2,3-trimethoxy-4-methylpentane
CID 23384640
(2R,3S,4R,5R)-4-hydroxy-2,3,5,6-tetramethoxyhexanamide
CID 54343689
[(2S,3R,4R,5R)-5-hydroxy-2,3,4,6-tetramethoxyhexyl] acetate
CID 14825854
methyl 3-cyano-2-methoxypropanoate
CID 558532
methyl 3-ethoxy-2-methoxypropanoate
CID 141379687
methyl (2R)-2-methoxypentanoate
CID 30403288
1,2,3,4,5-pentamethoxyhexane
CID 529418

Frequently Asked Questions

What is the IUPAC name of methyl 2,4,5,6,7-pentamethoxyheptanoate?
The IUPAC name of methyl 2,4,5,6,7-pentamethoxyheptanoate (CID 582206) is methyl 2,4,5,6,7-pentamethoxyheptanoate.
What is the SMILES notation for methyl 2,4,5,6,7-pentamethoxyheptanoate?
The canonical SMILES for methyl 2,4,5,6,7-pentamethoxyheptanoate is COCC(OC)C(OC)C(CC(OC)C(=O)OC)OC.
What is the InChIKey of methyl 2,4,5,6,7-pentamethoxyheptanoate?
The InChIKey is ICPSPLWTFZBPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O7/c1-15-8-11(18-4)12(19-5)9(16-2)7-10(17-3)13(14)20-6/h9-12H,7-8H2,1-6H3.
What are the key properties of methyl 2,4,5,6,7-pentamethoxyheptanoate?
methyl 2,4,5,6,7-pentamethoxyheptanoate has a molecular weight of 294.34 g/mol, XLogP of 0.26, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4,5,6,7-pentamethoxyheptanoate is sourced from PubChem (CID 582206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).