2-methyl-3-[3-methyl-1,4-bis[(2-methyl-2-adamantyl)oxy]-1,4-dioxobutan-2-yl]butanedioic acid

C32H46O8 — CID 20710369

IUPAC2-methyl-3-[3-methyl-1,4-bis[(2-methyl-2-adamantyl)oxy]-1,4-dioxobutan-2-yl]butanedioic acid
SMILESCC(C(=O)O)C(C(=O)O)C(C(=O)OC1(C)C2CC3CC(C2)CC1C3)C(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C32H46O8/c1-15(27(33)34)25(28(35)36)26(30(38)40-32(4)23-11-19-6-20(13-23)14-24(32)12-19)16(2)29(37)39-31(3)21-7-17-5-18(9-21)10-22(31)8-17/h15-26H,5-14H2,1-4H3,(H,33,34)(H,35,36)
InChIKeySVGQJTHMMANOAL-UHFFFAOYSA-N
MW558.71 g/mol
LogP5.18
Rot. Bonds9

About 2-methyl-3-[3-methyl-1,4-bis[(2-methyl-2-adamantyl)oxy]-1,4-dioxobutan-2-yl]butanedioic acid

2-methyl-3-[3-methyl-1,4-bis[(2-methyl-2-adamantyl)oxy]-1,4-dioxobutan-2-yl]butanedioic acid (PubChem CID 20710369) has the molecular formula C32H46O8 and a molecular weight of 558.71 g/mol. Its IUPAC name is 2-methyl-3-[3-methyl-1,4-bis[(2-methyl-2-adamantyl)oxy]-1,4-dioxobutan-2-yl]butanedioic acid.

Molecular Properties

Compound Name2-methyl-3-[3-methyl-1,4-bis[(2-methyl-2-adamantyl)oxy]-1,4-dioxobutan-2-yl]butanedioic acid
PubChem CID20710369
Molecular FormulaC32H46O8
Molecular Weight558.71 g/mol
Exact Mass558.32
IUPAC Name2-methyl-3-[3-methyl-1,4-bis[(2-methyl-2-adamantyl)oxy]-1,4-dioxobutan-2-yl]butanedioic acid
SMILESCC(C(=O)O)C(C(=O)O)C(C(=O)OC1(C)C2CC3CC(C2)CC1C3)C(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C32H46O8/c1-15(27(33)34)25(28(35)36)26(30(38)40-32(4)23-11-19-6-20(13-23)14-24(32)12-19)16(2)29(37)39-31(3)21-7-17-5-18(9-21)10-22(31)8-17/h15-26H,5-14H2,1-4H3,(H,33,34)(H,35,36)
InChIKeySVGQJTHMMANOAL-UHFFFAOYSA-N
XLogP5.18
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.71
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[3-methyl-1,4-bis[(2-methyl-2-adamantyl)oxy]-1,4-dioxobutan-2-yl]butanedioic acid?
The IUPAC name of 2-methyl-3-[3-methyl-1,4-bis[(2-methyl-2-adamantyl)oxy]-1,4-dioxobutan-2-yl]butanedioic acid (CID 20710369) is 2-methyl-3-[3-methyl-1,4-bis[(2-methyl-2-adamantyl)oxy]-1,4-dioxobutan-2-yl]butanedioic acid.
What is the SMILES notation for 2-methyl-3-[3-methyl-1,4-bis[(2-methyl-2-adamantyl)oxy]-1,4-dioxobutan-2-yl]butanedioic acid?
The canonical SMILES for 2-methyl-3-[3-methyl-1,4-bis[(2-methyl-2-adamantyl)oxy]-1,4-dioxobutan-2-yl]butanedioic acid is CC(C(=O)O)C(C(=O)O)C(C(=O)OC1(C)C2CC3CC(C2)CC1C3)C(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-methyl-3-[3-methyl-1,4-bis[(2-methyl-2-adamantyl)oxy]-1,4-dioxobutan-2-yl]butanedioic acid?
The InChIKey is SVGQJTHMMANOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46O8/c1-15(27(33)34)25(28(35)36)26(30(38)40-32(4)23-11-19-6-20(13-23)14-24(32)12-19)16(2)29(37)39-31(3)21-7-17-5-18(9-21)10-22(31)8-17/h15-26H,5-14H2,1-4H3,(H,33,34)(H,35,36).
What are the key properties of 2-methyl-3-[3-methyl-1,4-bis[(2-methyl-2-adamantyl)oxy]-1,4-dioxobutan-2-yl]butanedioic acid?
2-methyl-3-[3-methyl-1,4-bis[(2-methyl-2-adamantyl)oxy]-1,4-dioxobutan-2-yl]butanedioic acid has a molecular weight of 558.71 g/mol, XLogP of 5.18, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[3-methyl-1,4-bis[(2-methyl-2-adamantyl)oxy]-1,4-dioxobutan-2-yl]butanedioic acid is sourced from PubChem (CID 20710369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).