4-(3-carboxy-2,2,3-trimethylbutanoyl)oxy-2,2,3,3-tetramethyl-4-oxobutanoic acid;hydron;methane;1-O-(2-methyl-2-adamantyl) 4-O-(4-methyl-2-oxooxan-4-yl) 2,2,3,3-tetramethylbutanedioate;2-methylideneadamantane;4-methylideneoxan-2-one;bis(2,2,3,3-tetramethylbutanedioic acid);bis(2,2,3,3-tetramethyl-4-[(2-methyl-2-adamantyl)oxy]-4-oxobutanoic acid);hydrate

C117H202O32+4 — CID 160953720

IUPAC4-(3-carboxy-2,2,3-trimethylbutanoyl)oxy-2,2,3,3-tetramethyl-4-oxobutanoic acid;hydron;methane;1-O-(2-methyl-2-adamantyl) 4-O-(4-methyl-2-oxooxan-4-yl) 2,2,3,3-tetramethylbutanedioate;2-methylideneadamantane;4-methylideneoxan-2-one;bis(2,2,3,3-tetramethylbutanedioic acid);bis(2,2,3,3-tetramethyl-4-[(2-methyl-2-adamantyl)oxy]-4-oxobutanoic acid);hydrate
SMILESC.C.C.C.C.C=C1C2CC3CC(C2)CC1C3.C=C1CCOC(=O)C1.CC(C)(C(=O)O)C(C)(C)C(=O)O.CC(C)(C(=O)O)C(C)(C)C(=O)O.CC(C)(C(=O)O)C(C)(C)C(=O)OC(=O)C(C)(C)C(C)(C)C(=O)O.CC1(OC(=O)C(C)(C)C(C)(C)C(=O)O)C2CC3CC(C2)CC1C3.CC1(OC(=O)C(C)(C)C(C)(C)C(=O)O)C2CC3CC(C2)CC1C3.CC1(OC(=O)C(C)(C)C(C)(C)C(=O)OC2(C)C3CC4CC(C3)CC2C4)CCOC(=O)C1.O.[H+].[H+].[H+].[H+]
InChIInChI=1S/C25H38O6.2C19H30O4.C16H26O7.C11H16.2C8H14O4.C6H8O2.5CH4.H2O/c1-22(2,20(27)30-24(5)7-8-29-19(26)14-24)23(3,4)21(28)31-25(6)17-10-15-9-16(12-17)13-18(25)11-15;2*1-17(2,15(20)21)18(3,4)16(22)23-19(5)13-7-11-6-12(9-13)10-14(19)8-11;1-13(2,9(17)18)15(5,6)11(21)23-12(22)16(7,8)14(3,4)10(19)20;1-7-10-3-8-2-9(5-10)6-11(7)4-8;2*1-7(2,5(9)10)8(3,4)6(11)12;1-5-2-3-8-6(7)4-5;;;;;;/h15-18H,7-14H2,1-6H3;2*11-14H,6-10H2,1-5H3,(H,20,21);1-8H3,(H,17,18)(H,19,20);8-11H,1-6H2;2*1-4H3,(H,9,10)(H,11,12);1-4H2;5*1H4;1H2/p+4
InChIKeyIOKUDEZEKSZKHD-UHFFFAOYSA-R
MW2120.87 g/mol
LogP23.63
Rot. Bonds25

About 4-(3-carboxy-2,2,3-trimethylbutanoyl)oxy-2,2,3,3-tetramethyl-4-oxobutanoic acid;hydron;methane;1-O-(2-methyl-2-adamantyl) 4-O-(4-methyl-2-oxooxan-4-yl) 2,2,3,3-tetramethylbutanedioate;2-methylideneadamantane;4-methylideneoxan-2-one;bis(2,2,3,3-tetramethylbutanedioic acid);bis(2,2,3,3-tetramethyl-4-[(2-methyl-2-adamantyl)oxy]-4-oxobutanoic acid);hydrate

4-(3-carboxy-2,2,3-trimethylbutanoyl)oxy-2,2,3,3-tetramethyl-4-oxobutanoic acid;hydron;methane;1-O-(2-methyl-2-adamantyl) 4-O-(4-methyl-2-oxooxan-4-yl) 2,2,3,3-tetramethylbutanedioate;2-methylideneadamantane;4-methylideneoxan-2-one;bis(2,2,3,3-tetramethylbutanedioic acid);bis(2,2,3,3-tetramethyl-4-[(2-methyl-2-adamantyl)oxy]-4-oxobutanoic acid);hydrate (PubChem CID 160953720) has the molecular formula C117H202O32+4 and a molecular weight of 2120.87 g/mol. Its IUPAC name is 4-(3-carboxy-2,2,3-trimethylbutanoyl)oxy-2,2,3,3-tetramethyl-4-oxobutanoic acid;hydron;methane;1-O-(2-methyl-2-adamantyl) 4-O-(4-methyl-2-oxooxan-4-yl) 2,2,3,3-tetramethylbutanedioate;2-methylideneadamantane;4-methylideneoxan-2-one;bis(2,2,3,3-tetramethylbutanedioic acid);bis(2,2,3,3-tetramethyl-4-[(2-methyl-2-adamantyl)oxy]-4-oxobutanoic acid);hydrate.

Molecular Properties

Compound Name4-(3-carboxy-2,2,3-trimethylbutanoyl)oxy-2,2,3,3-tetramethyl-4-oxobutanoic acid;hydron;methane;1-O-(2-methyl-2-adamantyl) 4-O-(4-methyl-2-oxooxan-4-yl) 2,2,3,3-tetramethylbutanedioate;2-methylideneadamantane;4-methylideneoxan-2-one;bis(2,2,3,3-tetramethylbutanedioic acid);bis(2,2,3,3-tetramethyl-4-[(2-methyl-2-adamantyl)oxy]-4-oxobutanoic acid);hydrate
PubChem CID160953720
Molecular FormulaC117H202O32+4
Molecular Weight2120.87 g/mol
Exact Mass2119.42
IUPAC Name4-(3-carboxy-2,2,3-trimethylbutanoyl)oxy-2,2,3,3-tetramethyl-4-oxobutanoic acid;hydron;methane;1-O-(2-methyl-2-adamantyl) 4-O-(4-methyl-2-oxooxan-4-yl) 2,2,3,3-tetramethylbutanedioate;2-methylideneadamantane;4-methylideneoxan-2-one;bis(2,2,3,3-tetramethylbutanedioic acid);bis(2,2,3,3-tetramethyl-4-[(2-methyl-2-adamantyl)oxy]-4-oxobutanoic acid);hydrate
SMILESC.C.C.C.C.C=C1C2CC3CC(C2)CC1C3.C=C1CCOC(=O)C1.CC(C)(C(=O)O)C(C)(C)C(=O)O.CC(C)(C(=O)O)C(C)(C)C(=O)O.CC(C)(C(=O)O)C(C)(C)C(=O)OC(=O)C(C)(C)C(C)(C)C(=O)O.CC1(OC(=O)C(C)(C)C(C)(C)C(=O)O)C2CC3CC(C2)CC1C3.CC1(OC(=O)C(C)(C)C(C)(C)C(=O)O)C2CC3CC(C2)CC1C3.CC1(OC(=O)C(C)(C)C(C)(C)C(=O)OC2(C)C3CC4CC(C3)CC2C4)CCOC(=O)C1.O.[H+].[H+].[H+].[H+]
InChIInChI=1S/C25H38O6.2C19H30O4.C16H26O7.C11H16.2C8H14O4.C6H8O2.5CH4.H2O/c1-22(2,20(27)30-24(5)7-8-29-19(26)14-24)23(3,4)21(28)31-25(6)17-10-15-9-16(12-17)13-18(25)11-15;2*1-17(2,15(20)21)18(3,4)16(22)23-19(5)13-7-11-6-12(9-13)10-14(19)8-11;1-13(2,9(17)18)15(5,6)11(21)23-12(22)16(7,8)14(3,4)10(19)20;1-7-10-3-8-2-9(5-10)6-11(7)4-8;2*1-7(2,5(9)10)8(3,4)6(11)12;1-5-2-3-8-6(7)4-5;;;;;;/h15-18H,7-14H2,1-6H3;2*11-14H,6-10H2,1-5H3,(H,20,21);1-8H3,(H,17,18)(H,19,20);8-11H,1-6H2;2*1-4H3,(H,9,10)(H,11,12);1-4H2;5*1H4;1H2/p+4
InChIKeyIOKUDEZEKSZKHD-UHFFFAOYSA-R
XLogP23.63
TPSA531.07 Ų
H-Bond Donors8
H-Bond Acceptors23
Rotatable Bonds25
Heavy Atoms149
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002120.87
LogP ≤ 523.63
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-(3-carboxy-2,2,3-trimethylbutanoyl)oxy-2,2,3,3-tetramethyl-4-oxobutanoic acid;hydron;methane;1-O-(2-methyl-2-adamantyl) 4-O-(4-methyl-2-oxooxan-4-yl) 2,2,3,3-tetramethylbutanedioate;2-methylideneadamantane;4-methylideneoxan-2-one;bis(2,2,3,3-tetramethylbutanedioic acid);bis(2,2,3,3-tetramethyl-4-[(2-methyl-2-adamantyl)oxy]-4-oxobutanoic acid);hydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3-carboxy-2,2,3-trimethylbutanoyl)oxy-2,2,3,3-tetramethyl-4-oxobutanoic acid;hydron;methane;1-O-(2-methyl-2-adamantyl) 4-O-(4-methyl-2-oxooxan-4-yl) 2,2,3,3-tetramethylbutanedioate;2-methylideneadamantane;4-methylideneoxan-2-one;bis(2,2,3,3-tetramethylbutanedioic acid);bis(2,2,3,3-tetramethyl-4-[(2-methyl-2-adamantyl)oxy]-4-oxobutanoic acid);hydrate?
The IUPAC name of 4-(3-carboxy-2,2,3-trimethylbutanoyl)oxy-2,2,3,3-tetramethyl-4-oxobutanoic acid;hydron;methane;1-O-(2-methyl-2-adamantyl) 4-O-(4-methyl-2-oxooxan-4-yl) 2,2,3,3-tetramethylbutanedioate;2-methylideneadamantane;4-methylideneoxan-2-one;bis(2,2,3,3-tetramethylbutanedioic acid);bis(2,2,3,3-tetramethyl-4-[(2-methyl-2-adamantyl)oxy]-4-oxobutanoic acid);hydrate (CID 160953720) is 4-(3-carboxy-2,2,3-trimethylbutanoyl)oxy-2,2,3,3-tetramethyl-4-oxobutanoic acid;hydron;methane;1-O-(2-methyl-2-adamantyl) 4-O-(4-methyl-2-oxooxan-4-yl) 2,2,3,3-tetramethylbutanedioate;2-methylideneadamantane;4-methylideneoxan-2-one;bis(2,2,3,3-tetramethylbutanedioic acid);bis(2,2,3,3-tetramethyl-4-[(2-methyl-2-adamantyl)oxy]-4-oxobutanoic acid);hydrate.
What is the SMILES notation for 4-(3-carboxy-2,2,3-trimethylbutanoyl)oxy-2,2,3,3-tetramethyl-4-oxobutanoic acid;hydron;methane;1-O-(2-methyl-2-adamantyl) 4-O-(4-methyl-2-oxooxan-4-yl) 2,2,3,3-tetramethylbutanedioate;2-methylideneadamantane;4-methylideneoxan-2-one;bis(2,2,3,3-tetramethylbutanedioic acid);bis(2,2,3,3-tetramethyl-4-[(2-methyl-2-adamantyl)oxy]-4-oxobutanoic acid);hydrate?
The canonical SMILES for 4-(3-carboxy-2,2,3-trimethylbutanoyl)oxy-2,2,3,3-tetramethyl-4-oxobutanoic acid;hydron;methane;1-O-(2-methyl-2-adamantyl) 4-O-(4-methyl-2-oxooxan-4-yl) 2,2,3,3-tetramethylbutanedioate;2-methylideneadamantane;4-methylideneoxan-2-one;bis(2,2,3,3-tetramethylbutanedioic acid);bis(2,2,3,3-tetramethyl-4-[(2-methyl-2-adamantyl)oxy]-4-oxobutanoic acid);hydrate is C.C.C.C.C.C=C1C2CC3CC(C2)CC1C3.C=C1CCOC(=O)C1.CC(C)(C(=O)O)C(C)(C)C(=O)O.CC(C)(C(=O)O)C(C)(C)C(=O)O.CC(C)(C(=O)O)C(C)(C)C(=O)OC(=O)C(C)(C)C(C)(C)C(=O)O.CC1(OC(=O)C(C)(C)C(C)(C)C(=O)O)C2CC3CC(C2)CC1C3.CC1(OC(=O)C(C)(C)C(C)(C)C(=O)O)C2CC3CC(C2)CC1C3.CC1(OC(=O)C(C)(C)C(C)(C)C(=O)OC2(C)C3CC4CC(C3)CC2C4)CCOC(=O)C1.O.[H+].[H+].[H+].[H+].
What is the InChIKey of 4-(3-carboxy-2,2,3-trimethylbutanoyl)oxy-2,2,3,3-tetramethyl-4-oxobutanoic acid;hydron;methane;1-O-(2-methyl-2-adamantyl) 4-O-(4-methyl-2-oxooxan-4-yl) 2,2,3,3-tetramethylbutanedioate;2-methylideneadamantane;4-methylideneoxan-2-one;bis(2,2,3,3-tetramethylbutanedioic acid);bis(2,2,3,3-tetramethyl-4-[(2-methyl-2-adamantyl)oxy]-4-oxobutanoic acid);hydrate?
The InChIKey is IOKUDEZEKSZKHD-UHFFFAOYSA-R. The full InChI is InChI=1S/C25H38O6.2C19H30O4.C16H26O7.C11H16.2C8H14O4.C6H8O2.5CH4.H2O/c1-22(2,20(27)30-24(5)7-8-29-19(26)14-24)23(3,4)21(28)31-25(6)17-10-15-9-16(12-17)13-18(25)11-15;2*1-17(2,15(20)21)18(3,4)16(22)23-19(5)13-7-11-6-12(9-13)10-14(19)8-11;1-13(2,9(17)18)15(5,6)11(21)23-12(22)16(7,8)14(3,4)10(19)20;1-7-10-3-8-2-9(5-10)6-11(7)4-8;2*1-7(2,5(9)10)8(3,4)6(11)12;1-5-2-3-8-6(7)4-5;;;;;;/h15-18H,7-14H2,1-6H3;2*11-14H,6-10H2,1-5H3,(H,20,21);1-8H3,(H,17,18)(H,19,20);8-11H,1-6H2;2*1-4H3,(H,9,10)(H,11,12);1-4H2;5*1H4;1H2/p+4.
What are the key properties of 4-(3-carboxy-2,2,3-trimethylbutanoyl)oxy-2,2,3,3-tetramethyl-4-oxobutanoic acid;hydron;methane;1-O-(2-methyl-2-adamantyl) 4-O-(4-methyl-2-oxooxan-4-yl) 2,2,3,3-tetramethylbutanedioate;2-methylideneadamantane;4-methylideneoxan-2-one;bis(2,2,3,3-tetramethylbutanedioic acid);bis(2,2,3,3-tetramethyl-4-[(2-methyl-2-adamantyl)oxy]-4-oxobutanoic acid);hydrate?
4-(3-carboxy-2,2,3-trimethylbutanoyl)oxy-2,2,3,3-tetramethyl-4-oxobutanoic acid;hydron;methane;1-O-(2-methyl-2-adamantyl) 4-O-(4-methyl-2-oxooxan-4-yl) 2,2,3,3-tetramethylbutanedioate;2-methylideneadamantane;4-methylideneoxan-2-one;bis(2,2,3,3-tetramethylbutanedioic acid);bis(2,2,3,3-tetramethyl-4-[(2-methyl-2-adamantyl)oxy]-4-oxobutanoic acid);hydrate has a molecular weight of 2120.87 g/mol, XLogP of 23.63, 25 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-carboxy-2,2,3-trimethylbutanoyl)oxy-2,2,3,3-tetramethyl-4-oxobutanoic acid;hydron;methane;1-O-(2-methyl-2-adamantyl) 4-O-(4-methyl-2-oxooxan-4-yl) 2,2,3,3-tetramethylbutanedioate;2-methylideneadamantane;4-methylideneoxan-2-one;bis(2,2,3,3-tetramethylbutanedioic acid);bis(2,2,3,3-tetramethyl-4-[(2-methyl-2-adamantyl)oxy]-4-oxobutanoic acid);hydrate is sourced from PubChem (CID 160953720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).