dimethyl 2-methyl-4-prop-2-enoyloxypentanedioate;methane;4-methoxycarbonyl-2-methylhexanoic acid;2-methylprop-2-enoic acid

C25H42O12 — CID 161063471

IUPACdimethyl 2-methyl-4-prop-2-enoyloxypentanedioate;methane;4-methoxycarbonyl-2-methylhexanoic acid;2-methylprop-2-enoic acid
SMILESC.C=C(C)C(=O)O.C=CC(=O)OC(CC(C)C(=O)OC)C(=O)OC.CCC(CC(C)C(=O)O)C(=O)OC
InChIInChI=1S/C11H16O6.C9H16O4.C4H6O2.CH4/c1-5-9(12)17-8(11(14)16-4)6-7(2)10(13)15-3;1-4-7(9(12)13-3)5-6(2)8(10)11;1-3(2)4(5)6;/h5,7-8H,1,6H2,2-4H3;6-7H,4-5H2,1-3H3,(H,10,11);1H2,2H3,(H,5,6);1H4
InChIKeyUDRXMZWQCQAPSB-UHFFFAOYSA-N
MW534.60 g/mol
LogP3.04
Rot. Bonds12

About dimethyl 2-methyl-4-prop-2-enoyloxypentanedioate;methane;4-methoxycarbonyl-2-methylhexanoic acid;2-methylprop-2-enoic acid

dimethyl 2-methyl-4-prop-2-enoyloxypentanedioate;methane;4-methoxycarbonyl-2-methylhexanoic acid;2-methylprop-2-enoic acid (PubChem CID 161063471) has the molecular formula C25H42O12 and a molecular weight of 534.60 g/mol. Its IUPAC name is dimethyl 2-methyl-4-prop-2-enoyloxypentanedioate;methane;4-methoxycarbonyl-2-methylhexanoic acid;2-methylprop-2-enoic acid.

Molecular Properties

Compound Namedimethyl 2-methyl-4-prop-2-enoyloxypentanedioate;methane;4-methoxycarbonyl-2-methylhexanoic acid;2-methylprop-2-enoic acid
PubChem CID161063471
Molecular FormulaC25H42O12
Molecular Weight534.60 g/mol
Exact Mass534.27
IUPAC Namedimethyl 2-methyl-4-prop-2-enoyloxypentanedioate;methane;4-methoxycarbonyl-2-methylhexanoic acid;2-methylprop-2-enoic acid
SMILESC.C=C(C)C(=O)O.C=CC(=O)OC(CC(C)C(=O)OC)C(=O)OC.CCC(CC(C)C(=O)O)C(=O)OC
InChIInChI=1S/C11H16O6.C9H16O4.C4H6O2.CH4/c1-5-9(12)17-8(11(14)16-4)6-7(2)10(13)15-3;1-4-7(9(12)13-3)5-6(2)8(10)11;1-3(2)4(5)6;/h5,7-8H,1,6H2,2-4H3;6-7H,4-5H2,1-3H3,(H,10,11);1H2,2H3,(H,5,6);1H4
InChIKeyUDRXMZWQCQAPSB-UHFFFAOYSA-N
XLogP3.04
TPSA179.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.60
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze dimethyl 2-methyl-4-prop-2-enoyloxypentanedioate;methane;4-methoxycarbonyl-2-methylhexanoic acid;2-methylprop-2-enoic acid with MolForge

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Related Compounds

butyl prop-2-enoate;dimethyl 2-bromo-4-methylpentanedioate;dimethyl 2-methyl-4-(2-oxopropanoyloxy)pentanedioate;2-methylprop-2-enoic acid
CID 158934273
dimethyl (2R,4S)-2-ethyl-4-methylpentanedioate
CID 101071261
1-O-(2-hydroxy-3-prop-2-enoyloxypropyl) 5-O-methyl 4-ethyl-2-methylpentanedioate
CID 59302077
icosakis(2-prop-2-enoyloxyethyl) 1-methylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylate
CID 58241540
1-O-[2-(2-methylbutanoyloxy)ethyl] 5-O-(2-prop-2-enoyloxyethyl) 4-ethyl-2-methylpentanedioate
CID 166589996
4-(2-hydroxypropoxycarbonyl)-2-methylhexanoic acid
CID 91349360
1-methylhenhectane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99-pentacontacarboxylic acid
CID 123247671
methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;octan-3-yl prop-2-enoate
CID 88744319
1-O-(2-hydroxyethyl) 5-O-methyl 2-ethyl-4-methylpentanedioate
CID 22892400
ethane-1,2-diol;1-(2-methoxyethoxy)ethyl prop-2-enoate;bis(2-methylprop-2-enoic acid)
CID 174974032
pentakis(ethyl prop-2-enoate);heptakis(methyl 2-methylprop-2-enoate);heptakis(2-methylprop-2-enoic acid)
CID 173459467
ethane-1,2-diol;methyl prop-2-enoate;bis(2-methylprop-2-enoic acid)
CID 175208053

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-methyl-4-prop-2-enoyloxypentanedioate;methane;4-methoxycarbonyl-2-methylhexanoic acid;2-methylprop-2-enoic acid?
The IUPAC name of dimethyl 2-methyl-4-prop-2-enoyloxypentanedioate;methane;4-methoxycarbonyl-2-methylhexanoic acid;2-methylprop-2-enoic acid (CID 161063471) is dimethyl 2-methyl-4-prop-2-enoyloxypentanedioate;methane;4-methoxycarbonyl-2-methylhexanoic acid;2-methylprop-2-enoic acid.
What is the SMILES notation for dimethyl 2-methyl-4-prop-2-enoyloxypentanedioate;methane;4-methoxycarbonyl-2-methylhexanoic acid;2-methylprop-2-enoic acid?
The canonical SMILES for dimethyl 2-methyl-4-prop-2-enoyloxypentanedioate;methane;4-methoxycarbonyl-2-methylhexanoic acid;2-methylprop-2-enoic acid is C.C=C(C)C(=O)O.C=CC(=O)OC(CC(C)C(=O)OC)C(=O)OC.CCC(CC(C)C(=O)O)C(=O)OC.
What is the InChIKey of dimethyl 2-methyl-4-prop-2-enoyloxypentanedioate;methane;4-methoxycarbonyl-2-methylhexanoic acid;2-methylprop-2-enoic acid?
The InChIKey is UDRXMZWQCQAPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O6.C9H16O4.C4H6O2.CH4/c1-5-9(12)17-8(11(14)16-4)6-7(2)10(13)15-3;1-4-7(9(12)13-3)5-6(2)8(10)11;1-3(2)4(5)6;/h5,7-8H,1,6H2,2-4H3;6-7H,4-5H2,1-3H3,(H,10,11);1H2,2H3,(H,5,6);1H4.
What are the key properties of dimethyl 2-methyl-4-prop-2-enoyloxypentanedioate;methane;4-methoxycarbonyl-2-methylhexanoic acid;2-methylprop-2-enoic acid?
dimethyl 2-methyl-4-prop-2-enoyloxypentanedioate;methane;4-methoxycarbonyl-2-methylhexanoic acid;2-methylprop-2-enoic acid has a molecular weight of 534.60 g/mol, XLogP of 3.04, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-methyl-4-prop-2-enoyloxypentanedioate;methane;4-methoxycarbonyl-2-methylhexanoic acid;2-methylprop-2-enoic acid is sourced from PubChem (CID 161063471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).