4-methoxycarbonyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid

C12H20O6 — CID 86594384

IUPAC4-methoxycarbonyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid
SMILESCOC(=O)C(CCC(=O)O)CC(=O)OC(C)(C)C
InChIInChI=1S/C12H20O6/c1-12(2,3)18-10(15)7-8(11(16)17-4)5-6-9(13)14/h8H,5-7H2,1-4H3,(H,13,14)
InChIKeyLFBGUIBICRXPJS-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.37
Rot. Bonds6

About 4-methoxycarbonyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid

4-methoxycarbonyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid (PubChem CID 86594384) has the molecular formula C12H20O6 and a molecular weight of 260.29 g/mol. Its IUPAC name is 4-methoxycarbonyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid.

Molecular Properties

Compound Name4-methoxycarbonyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid
PubChem CID86594384
Molecular FormulaC12H20O6
Molecular Weight260.29 g/mol
Exact Mass260.13
IUPAC Name4-methoxycarbonyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid
SMILESCOC(=O)C(CCC(=O)O)CC(=O)OC(C)(C)C
InChIInChI=1S/C12H20O6/c1-12(2,3)18-10(15)7-8(11(16)17-4)5-6-9(13)14/h8H,5-7H2,1-4H3,(H,13,14)
InChIKeyLFBGUIBICRXPJS-UHFFFAOYSA-N
XLogP1.37
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-O-tert-butyl 1-O-methyl 2-(2-phenylethyl)butanedioate
CID 57301748
1-O-benzyl 4-O-tert-butyl 2-O-methyl (2R)-butane-1,2,4-tricarboxylate
CID 157475891
4-O-tert-butyl 1-O-methyl 2-(3-fluorohept-6-enyl)butanedioate
CID 59148038
[1-methoxy-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]phosphanium
CID 123691775
5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid
CID 15186645
2-(2-ethoxy-2-oxoethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 87734415
(4R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxohenicosanoic acid
CID 158555441
(4R)-4-[[(2R)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 164851528
(2R)-2-ethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 12602165
2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]amino]acetic acid
CID 87341796
(4S)-4-(methylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 58427308
2-amino-3-methoxycarbonyl-2-methyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid
CID 151139391

Frequently Asked Questions

What is the IUPAC name of 4-methoxycarbonyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid?
The IUPAC name of 4-methoxycarbonyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid (CID 86594384) is 4-methoxycarbonyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid.
What is the SMILES notation for 4-methoxycarbonyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid?
The canonical SMILES for 4-methoxycarbonyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid is COC(=O)C(CCC(=O)O)CC(=O)OC(C)(C)C.
What is the InChIKey of 4-methoxycarbonyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid?
The InChIKey is LFBGUIBICRXPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O6/c1-12(2,3)18-10(15)7-8(11(16)17-4)5-6-9(13)14/h8H,5-7H2,1-4H3,(H,13,14).
What are the key properties of 4-methoxycarbonyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid?
4-methoxycarbonyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid has a molecular weight of 260.29 g/mol, XLogP of 1.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxycarbonyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid is sourced from PubChem (CID 86594384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).