2-[[4-(methoxymethoxy)phenyl]methyl]-4-[4-[(2-methylpropan-2-yl)oxy]butoxy]-4-oxobutanoic acid

C21H32O7 — CID 142709460

IUPAC2-[[4-(methoxymethoxy)phenyl]methyl]-4-[4-[(2-methylpropan-2-yl)oxy]butoxy]-4-oxobutanoic acid
SMILESCOCOc1ccc(CC(CC(=O)OCCCCOC(C)(C)C)C(=O)O)cc1
InChIInChI=1S/C21H32O7/c1-21(2,3)28-12-6-5-11-26-19(22)14-17(20(23)24)13-16-7-9-18(10-8-16)27-15-25-4/h7-10,17H,5-6,11-15H2,1-4H3,(H,23,24)
InChIKeyGJTUUUNPQXKWCI-UHFFFAOYSA-N
MW396.48 g/mol
LogP3.44
Rot. Bonds13

About 2-[[4-(methoxymethoxy)phenyl]methyl]-4-[4-[(2-methylpropan-2-yl)oxy]butoxy]-4-oxobutanoic acid

2-[[4-(methoxymethoxy)phenyl]methyl]-4-[4-[(2-methylpropan-2-yl)oxy]butoxy]-4-oxobutanoic acid (PubChem CID 142709460) has the molecular formula C21H32O7 and a molecular weight of 396.48 g/mol. Its IUPAC name is 2-[[4-(methoxymethoxy)phenyl]methyl]-4-[4-[(2-methylpropan-2-yl)oxy]butoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name2-[[4-(methoxymethoxy)phenyl]methyl]-4-[4-[(2-methylpropan-2-yl)oxy]butoxy]-4-oxobutanoic acid
PubChem CID142709460
Molecular FormulaC21H32O7
Molecular Weight396.48 g/mol
Exact Mass396.21
IUPAC Name2-[[4-(methoxymethoxy)phenyl]methyl]-4-[4-[(2-methylpropan-2-yl)oxy]butoxy]-4-oxobutanoic acid
SMILESCOCOc1ccc(CC(CC(=O)OCCCCOC(C)(C)C)C(=O)O)cc1
InChIInChI=1S/C21H32O7/c1-21(2,3)28-12-6-5-11-26-19(22)14-17(20(23)24)13-16-7-9-18(10-8-16)27-15-25-4/h7-10,17H,5-6,11-15H2,1-4H3,(H,23,24)
InChIKeyGJTUUUNPQXKWCI-UHFFFAOYSA-N
XLogP3.44
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-[3-[(2-methylpropan-2-yl)oxy]propoxy]benzoic acid
CID 55179745
(2S)-2-benzyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 11482453
3-[4-(methoxymethoxy)phenyl]propyl acetate
CID 10490110
2-amino-2-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]acetic acid
CID 151837397
2-fluoro-3-(4-pentoxyphenyl)propanoic acid
CID 81358817
4-[(2S)-3-[4-(methoxymethoxy)phenyl]-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoyl]oxybutyl (2S)-3-[4-(methoxymethoxy)phenyl]-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate
CID 139983445
(2S)-2-amino-3-(4-undecoxyphenyl)propanoic acid
CID 102330984
2-[(4-bromophenyl)methyl]-6-methoxyhexanoic acid
CID 104648514
2-amino-4-[[4-(3-(18F)fluoropropoxy)phenyl]methyl]pentanedioic acid
CID 70675127
2-[(4-methoxyphenyl)methyl]-4-methylpent-4-enoic acid
CID 79418636
5-methoxy-2-[(4-methylphenyl)methyl]pentanoic acid
CID 54935563
(2S)-2-amino-3-[4-(4-aminobutoxy)phenyl]propanoic acid
CID 142948465

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(methoxymethoxy)phenyl]methyl]-4-[4-[(2-methylpropan-2-yl)oxy]butoxy]-4-oxobutanoic acid?
The IUPAC name of 2-[[4-(methoxymethoxy)phenyl]methyl]-4-[4-[(2-methylpropan-2-yl)oxy]butoxy]-4-oxobutanoic acid (CID 142709460) is 2-[[4-(methoxymethoxy)phenyl]methyl]-4-[4-[(2-methylpropan-2-yl)oxy]butoxy]-4-oxobutanoic acid.
What is the SMILES notation for 2-[[4-(methoxymethoxy)phenyl]methyl]-4-[4-[(2-methylpropan-2-yl)oxy]butoxy]-4-oxobutanoic acid?
The canonical SMILES for 2-[[4-(methoxymethoxy)phenyl]methyl]-4-[4-[(2-methylpropan-2-yl)oxy]butoxy]-4-oxobutanoic acid is COCOc1ccc(CC(CC(=O)OCCCCOC(C)(C)C)C(=O)O)cc1.
What is the InChIKey of 2-[[4-(methoxymethoxy)phenyl]methyl]-4-[4-[(2-methylpropan-2-yl)oxy]butoxy]-4-oxobutanoic acid?
The InChIKey is GJTUUUNPQXKWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O7/c1-21(2,3)28-12-6-5-11-26-19(22)14-17(20(23)24)13-16-7-9-18(10-8-16)27-15-25-4/h7-10,17H,5-6,11-15H2,1-4H3,(H,23,24).
What are the key properties of 2-[[4-(methoxymethoxy)phenyl]methyl]-4-[4-[(2-methylpropan-2-yl)oxy]butoxy]-4-oxobutanoic acid?
2-[[4-(methoxymethoxy)phenyl]methyl]-4-[4-[(2-methylpropan-2-yl)oxy]butoxy]-4-oxobutanoic acid has a molecular weight of 396.48 g/mol, XLogP of 3.44, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(methoxymethoxy)phenyl]methyl]-4-[4-[(2-methylpropan-2-yl)oxy]butoxy]-4-oxobutanoic acid is sourced from PubChem (CID 142709460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).