2,2-dimethylpropane;methane;methanetetrol;(E)-2-methylbut-2-enoic acid;(E)-3-methylpent-3-en-2-one;tris[[(E)-2-methylbut-2-enoyl]oxy]methyl (E)-2-methylbut-2-enoate

C40H70O15 — CID 161452729

IUPAC2,2-dimethylpropane;methane;methanetetrol;(E)-2-methylbut-2-enoic acid;(E)-3-methylpent-3-en-2-one;tris[[(E)-2-methylbut-2-enoyl]oxy]methyl (E)-2-methylbut-2-enoate
SMILESC.C.C/C=C(\C)C(=O)O.C/C=C(\C)C(=O)OC(OC(=O)/C(C)=C/C)(OC(=O)/C(C)=C/C)OC(=O)/C(C)=C/C.C/C=C(\C)C(C)=O.CC(C)(C)C.OC(O)(O)O
InChIInChI=1S/C21H28O8.C6H10O.C5H8O2.C5H12.CH4O4.2CH4/c1-9-13(5)17(22)26-21(27-18(23)14(6)10-2,28-19(24)15(7)11-3)29-20(25)16(8)12-4;1-4-5(2)6(3)7;1-3-4(2)5(6)7;1-5(2,3)4;2-1(3,4)5;;/h9-12H,1-8H3;4H,1-3H3;3H,1-2H3,(H,6,7);1-4H3;2-5H;2*1H4/b13-9+,14-10+,15-11+,16-12+;5-4+;4-3+;;;;
InChIKeyWATAUSLETRVREN-LNSATUHPSA-N
MW790.99 g/mol
LogP7.11
Rot. Bonds10

About 2,2-dimethylpropane;methane;methanetetrol;(E)-2-methylbut-2-enoic acid;(E)-3-methylpent-3-en-2-one;tris[[(E)-2-methylbut-2-enoyl]oxy]methyl (E)-2-methylbut-2-enoate

2,2-dimethylpropane;methane;methanetetrol;(E)-2-methylbut-2-enoic acid;(E)-3-methylpent-3-en-2-one;tris[[(E)-2-methylbut-2-enoyl]oxy]methyl (E)-2-methylbut-2-enoate (PubChem CID 161452729) has the molecular formula C40H70O15 and a molecular weight of 790.99 g/mol. Its IUPAC name is 2,2-dimethylpropane;methane;methanetetrol;(E)-2-methylbut-2-enoic acid;(E)-3-methylpent-3-en-2-one;tris[[(E)-2-methylbut-2-enoyl]oxy]methyl (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name2,2-dimethylpropane;methane;methanetetrol;(E)-2-methylbut-2-enoic acid;(E)-3-methylpent-3-en-2-one;tris[[(E)-2-methylbut-2-enoyl]oxy]methyl (E)-2-methylbut-2-enoate
PubChem CID161452729
Molecular FormulaC40H70O15
Molecular Weight790.99 g/mol
Exact Mass790.47
IUPAC Name2,2-dimethylpropane;methane;methanetetrol;(E)-2-methylbut-2-enoic acid;(E)-3-methylpent-3-en-2-one;tris[[(E)-2-methylbut-2-enoyl]oxy]methyl (E)-2-methylbut-2-enoate
SMILESC.C.C/C=C(\C)C(=O)O.C/C=C(\C)C(=O)OC(OC(=O)/C(C)=C/C)(OC(=O)/C(C)=C/C)OC(=O)/C(C)=C/C.C/C=C(\C)C(C)=O.CC(C)(C)C.OC(O)(O)O
InChIInChI=1S/C21H28O8.C6H10O.C5H8O2.C5H12.CH4O4.2CH4/c1-9-13(5)17(22)26-21(27-18(23)14(6)10-2,28-19(24)15(7)11-3)29-20(25)16(8)12-4;1-4-5(2)6(3)7;1-3-4(2)5(6)7;1-5(2,3)4;2-1(3,4)5;;/h9-12H,1-8H3;4H,1-3H3;3H,1-2H3,(H,6,7);1-4H3;2-5H;2*1H4/b13-9+,14-10+,15-11+,16-12+;5-4+;4-3+;;;;
InChIKeyWATAUSLETRVREN-LNSATUHPSA-N
XLogP7.11
TPSA240.49 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500790.99
LogP ≤ 57.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropane;methane;methanetetrol;(E)-2-methylbut-2-enoic acid;(E)-3-methylpent-3-en-2-one;tris[[(E)-2-methylbut-2-enoyl]oxy]methyl (E)-2-methylbut-2-enoate?
The IUPAC name of 2,2-dimethylpropane;methane;methanetetrol;(E)-2-methylbut-2-enoic acid;(E)-3-methylpent-3-en-2-one;tris[[(E)-2-methylbut-2-enoyl]oxy]methyl (E)-2-methylbut-2-enoate (CID 161452729) is 2,2-dimethylpropane;methane;methanetetrol;(E)-2-methylbut-2-enoic acid;(E)-3-methylpent-3-en-2-one;tris[[(E)-2-methylbut-2-enoyl]oxy]methyl (E)-2-methylbut-2-enoate.
What is the SMILES notation for 2,2-dimethylpropane;methane;methanetetrol;(E)-2-methylbut-2-enoic acid;(E)-3-methylpent-3-en-2-one;tris[[(E)-2-methylbut-2-enoyl]oxy]methyl (E)-2-methylbut-2-enoate?
The canonical SMILES for 2,2-dimethylpropane;methane;methanetetrol;(E)-2-methylbut-2-enoic acid;(E)-3-methylpent-3-en-2-one;tris[[(E)-2-methylbut-2-enoyl]oxy]methyl (E)-2-methylbut-2-enoate is C.C.C/C=C(\C)C(=O)O.C/C=C(\C)C(=O)OC(OC(=O)/C(C)=C/C)(OC(=O)/C(C)=C/C)OC(=O)/C(C)=C/C.C/C=C(\C)C(C)=O.CC(C)(C)C.OC(O)(O)O.
What is the InChIKey of 2,2-dimethylpropane;methane;methanetetrol;(E)-2-methylbut-2-enoic acid;(E)-3-methylpent-3-en-2-one;tris[[(E)-2-methylbut-2-enoyl]oxy]methyl (E)-2-methylbut-2-enoate?
The InChIKey is WATAUSLETRVREN-LNSATUHPSA-N. The full InChI is InChI=1S/C21H28O8.C6H10O.C5H8O2.C5H12.CH4O4.2CH4/c1-9-13(5)17(22)26-21(27-18(23)14(6)10-2,28-19(24)15(7)11-3)29-20(25)16(8)12-4;1-4-5(2)6(3)7;1-3-4(2)5(6)7;1-5(2,3)4;2-1(3,4)5;;/h9-12H,1-8H3;4H,1-3H3;3H,1-2H3,(H,6,7);1-4H3;2-5H;2*1H4/b13-9+,14-10+,15-11+,16-12+;5-4+;4-3+;;;;.
What are the key properties of 2,2-dimethylpropane;methane;methanetetrol;(E)-2-methylbut-2-enoic acid;(E)-3-methylpent-3-en-2-one;tris[[(E)-2-methylbut-2-enoyl]oxy]methyl (E)-2-methylbut-2-enoate?
2,2-dimethylpropane;methane;methanetetrol;(E)-2-methylbut-2-enoic acid;(E)-3-methylpent-3-en-2-one;tris[[(E)-2-methylbut-2-enoyl]oxy]methyl (E)-2-methylbut-2-enoate has a molecular weight of 790.99 g/mol, XLogP of 7.11, 10 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropane;methane;methanetetrol;(E)-2-methylbut-2-enoic acid;(E)-3-methylpent-3-en-2-one;tris[[(E)-2-methylbut-2-enoyl]oxy]methyl (E)-2-methylbut-2-enoate is sourced from PubChem (CID 161452729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).