3-butoxy-2-(2-ethoxy-3-methoxybutan-2-yl)oxy-2-methyl-3-propan-2-yloxy-3-propoxypropanoic acid

C21H42O8 — CID 150942263

IUPAC3-butoxy-2-(2-ethoxy-3-methoxybutan-2-yl)oxy-2-methyl-3-propan-2-yloxy-3-propoxypropanoic acid
SMILESCCCCOC(OCCC)(OC(C)C)C(C)(OC(C)(OCC)C(C)OC)C(=O)O
InChIInChI=1S/C21H42O8/c1-10-13-15-27-21(26-14-11-2,28-16(4)5)19(7,18(22)23)29-20(8,25-12-3)17(6)24-9/h16-17H,10-15H2,1-9H3,(H,22,23)
InChIKeyLIHMVSLPHOGCDZ-UHFFFAOYSA-N
MW422.56 g/mol
LogP3.96
Rot. Bonds17

About 3-butoxy-2-(2-ethoxy-3-methoxybutan-2-yl)oxy-2-methyl-3-propan-2-yloxy-3-propoxypropanoic acid

3-butoxy-2-(2-ethoxy-3-methoxybutan-2-yl)oxy-2-methyl-3-propan-2-yloxy-3-propoxypropanoic acid (PubChem CID 150942263) has the molecular formula C21H42O8 and a molecular weight of 422.56 g/mol. Its IUPAC name is 3-butoxy-2-(2-ethoxy-3-methoxybutan-2-yl)oxy-2-methyl-3-propan-2-yloxy-3-propoxypropanoic acid.

Molecular Properties

Compound Name3-butoxy-2-(2-ethoxy-3-methoxybutan-2-yl)oxy-2-methyl-3-propan-2-yloxy-3-propoxypropanoic acid
PubChem CID150942263
Molecular FormulaC21H42O8
Molecular Weight422.56 g/mol
Exact Mass422.29
IUPAC Name3-butoxy-2-(2-ethoxy-3-methoxybutan-2-yl)oxy-2-methyl-3-propan-2-yloxy-3-propoxypropanoic acid
SMILESCCCCOC(OCCC)(OC(C)C)C(C)(OC(C)(OCC)C(C)OC)C(=O)O
InChIInChI=1S/C21H42O8/c1-10-13-15-27-21(26-14-11-2,28-16(4)5)19(7,18(22)23)29-20(8,25-12-3)17(6)24-9/h16-17H,10-15H2,1-9H3,(H,22,23)
InChIKeyLIHMVSLPHOGCDZ-UHFFFAOYSA-N
XLogP3.96
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.56
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-butoxy-3-ethoxy-3-methoxy-2-methyl-1-propan-2-yloxy-2-propoxypropan-1-ol
CID 151582947
[butan-2-yloxy-(1-butoxy-3-ethoxy-3-methoxy-2-methyl-1-propan-2-yloxy-1-propoxypropan-2-yl)oxy-(2-methylpropoxy)methyl] thiohypofluorite
CID 154422207
[1-butan-2-yloxy-1-butoxy-3-ethoxy-2-(methoxymethyl)-1-(2-methylpropoxy)-3-propan-2-yloxy-3-propoxypropan-2-yl] hypofluorite
CID 148549830
2-[ethoxy(difluoro)methoxy]-1-methoxy-1-propan-2-yloxy-1-propoxy-2-(trifluoromethoxy)propane
CID 151701925
2,2-didecoxypropanoic acid
CID 101272673
2-butoxy-2-propan-2-yloxybutane
CID 174800754
2-(2-butoxy-1,1,2,2-tetraethoxyethyl)-2-(1,1,2-triethoxy-2-propoxyethyl)octanedioic acid
CID 90312367
(2-ethoxy-3-methylbutan-2-yl) acetate
CID 141070948
2-ethoxy-2-methylnonanoic acid
CID 78969453
1-(2-butoxyethoxy)-2,2,2-tri(propan-2-yloxy)ethanol
CID 175356335
2-hexoxy-2-methylpropanoic acid
CID 114989010
2-butoxy-2-propylpentanoic acid
CID 114989192

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-2-(2-ethoxy-3-methoxybutan-2-yl)oxy-2-methyl-3-propan-2-yloxy-3-propoxypropanoic acid?
The IUPAC name of 3-butoxy-2-(2-ethoxy-3-methoxybutan-2-yl)oxy-2-methyl-3-propan-2-yloxy-3-propoxypropanoic acid (CID 150942263) is 3-butoxy-2-(2-ethoxy-3-methoxybutan-2-yl)oxy-2-methyl-3-propan-2-yloxy-3-propoxypropanoic acid.
What is the SMILES notation for 3-butoxy-2-(2-ethoxy-3-methoxybutan-2-yl)oxy-2-methyl-3-propan-2-yloxy-3-propoxypropanoic acid?
The canonical SMILES for 3-butoxy-2-(2-ethoxy-3-methoxybutan-2-yl)oxy-2-methyl-3-propan-2-yloxy-3-propoxypropanoic acid is CCCCOC(OCCC)(OC(C)C)C(C)(OC(C)(OCC)C(C)OC)C(=O)O.
What is the InChIKey of 3-butoxy-2-(2-ethoxy-3-methoxybutan-2-yl)oxy-2-methyl-3-propan-2-yloxy-3-propoxypropanoic acid?
The InChIKey is LIHMVSLPHOGCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O8/c1-10-13-15-27-21(26-14-11-2,28-16(4)5)19(7,18(22)23)29-20(8,25-12-3)17(6)24-9/h16-17H,10-15H2,1-9H3,(H,22,23).
What are the key properties of 3-butoxy-2-(2-ethoxy-3-methoxybutan-2-yl)oxy-2-methyl-3-propan-2-yloxy-3-propoxypropanoic acid?
3-butoxy-2-(2-ethoxy-3-methoxybutan-2-yl)oxy-2-methyl-3-propan-2-yloxy-3-propoxypropanoic acid has a molecular weight of 422.56 g/mol, XLogP of 3.96, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-2-(2-ethoxy-3-methoxybutan-2-yl)oxy-2-methyl-3-propan-2-yloxy-3-propoxypropanoic acid is sourced from PubChem (CID 150942263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).