methyl 2-methylprop-2-enoate;4-(2-methylpropoxycarbonyl)penta-2,4-dienoic acid

C15H22O6 — CID 87544432

IUPACmethyl 2-methylprop-2-enoate;4-(2-methylpropoxycarbonyl)penta-2,4-dienoic acid
SMILESC=C(C)C(=O)OC.C=C(C=CC(=O)O)C(=O)OCC(C)C
InChIInChI=1S/C10H14O4.C5H8O2/c1-7(2)6-14-10(13)8(3)4-5-9(11)12;1-4(2)5(6)7-3/h4-5,7H,3,6H2,1-2H3,(H,11,12);1H2,2-3H3
InChIKeyDKOJTSYUVURVGE-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.12
Rot. Bonds6

About methyl 2-methylprop-2-enoate;4-(2-methylpropoxycarbonyl)penta-2,4-dienoic acid

methyl 2-methylprop-2-enoate;4-(2-methylpropoxycarbonyl)penta-2,4-dienoic acid (PubChem CID 87544432) has the molecular formula C15H22O6 and a molecular weight of 298.34 g/mol. Its IUPAC name is methyl 2-methylprop-2-enoate;4-(2-methylpropoxycarbonyl)penta-2,4-dienoic acid.

Molecular Properties

Compound Namemethyl 2-methylprop-2-enoate;4-(2-methylpropoxycarbonyl)penta-2,4-dienoic acid
PubChem CID87544432
Molecular FormulaC15H22O6
Molecular Weight298.34 g/mol
Exact Mass298.14
IUPAC Namemethyl 2-methylprop-2-enoate;4-(2-methylpropoxycarbonyl)penta-2,4-dienoic acid
SMILESC=C(C)C(=O)OC.C=C(C=CC(=O)O)C(=O)OCC(C)C
InChIInChI=1S/C10H14O4.C5H8O2/c1-7(2)6-14-10(13)8(3)4-5-9(11)12;1-4(2)5(6)7-3/h4-5,7H,3,6H2,1-2H3,(H,11,12);1H2,2-3H3
InChIKeyDKOJTSYUVURVGE-UHFFFAOYSA-N
XLogP2.12
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-methylprop-2-enoate;4-(2-methylpropoxycarbonyl)penta-2,4-dienoic acid;prop-2-enal
CID 88829049
but-2-enedioic acid;methyl 2-methylprop-2-enoate;propane-1,2-diol
CID 3082804
(E)-but-2-enedioic acid;methyl 2-methylprop-2-enoate;propane-1,2-diol
CID 6450049
4-(2-methylbutoxycarbonyl)penta-2,4-dienoic acid
CID 87339303
methyl 2-methylprop-2-enoate;2-methylpropyl prop-2-enoate;prop-2-enenitrile
CID 163917231
bis(2-methylpropyl) (E)-2-methyl-4-methylidenepent-2-enedioate;ethene
CID 142644366
hept-2-enoic acid;methyl 2-methylprop-2-enoate
CID 87141378
acetic acid;acetylene;methyl 2-methylprop-2-enoate
CID 88821199
hydroxylamine;methyl 2-methylprop-2-enoate
CID 174509239
4-ethoxycarbonylpenta-2,4-dienoic acid;methyl 2-methylprop-2-enoate;2-phenoxyethyl prop-2-enoate
CID 87113423
4-butoxycarbonylpenta-2,4-dienoic acid;butyl prop-2-enoate;2-ethylhexyl prop-2-enoate;4-(2-methylpropoxycarbonyl)penta-2,4-dienoic acid
CID 173249539
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-methylpropyl 2-methylprop-2-enoate;tris(prop-2-enoic acid)
CID 162192906

Frequently Asked Questions

What is the IUPAC name of methyl 2-methylprop-2-enoate;4-(2-methylpropoxycarbonyl)penta-2,4-dienoic acid?
The IUPAC name of methyl 2-methylprop-2-enoate;4-(2-methylpropoxycarbonyl)penta-2,4-dienoic acid (CID 87544432) is methyl 2-methylprop-2-enoate;4-(2-methylpropoxycarbonyl)penta-2,4-dienoic acid.
What is the SMILES notation for methyl 2-methylprop-2-enoate;4-(2-methylpropoxycarbonyl)penta-2,4-dienoic acid?
The canonical SMILES for methyl 2-methylprop-2-enoate;4-(2-methylpropoxycarbonyl)penta-2,4-dienoic acid is C=C(C)C(=O)OC.C=C(C=CC(=O)O)C(=O)OCC(C)C.
What is the InChIKey of methyl 2-methylprop-2-enoate;4-(2-methylpropoxycarbonyl)penta-2,4-dienoic acid?
The InChIKey is DKOJTSYUVURVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4.C5H8O2/c1-7(2)6-14-10(13)8(3)4-5-9(11)12;1-4(2)5(6)7-3/h4-5,7H,3,6H2,1-2H3,(H,11,12);1H2,2-3H3.
What are the key properties of methyl 2-methylprop-2-enoate;4-(2-methylpropoxycarbonyl)penta-2,4-dienoic acid?
methyl 2-methylprop-2-enoate;4-(2-methylpropoxycarbonyl)penta-2,4-dienoic acid has a molecular weight of 298.34 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methylprop-2-enoate;4-(2-methylpropoxycarbonyl)penta-2,4-dienoic acid is sourced from PubChem (CID 87544432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).