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

C18H26O7 — CID 88829049

IUPACmethyl 2-methylprop-2-enoate;4-(2-methylpropoxycarbonyl)penta-2,4-dienoic acid;prop-2-enal
SMILESC=C(C)C(=O)OC.C=C(C=CC(=O)O)C(=O)OCC(C)C.C=CC=O
InChIInChI=1S/C10H14O4.C5H8O2.C3H4O/c1-7(2)6-14-10(13)8(3)4-5-9(11)12;1-4(2)5(6)7-3;1-2-3-4/h4-5,7H,3,6H2,1-2H3,(H,11,12);1H2,2-3H3;2-3H,1H2
InChIKeyNMBDYAQBCHBCEY-UHFFFAOYSA-N
MW354.40 g/mol
LogP2.49
Rot. Bonds7

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

methyl 2-methylprop-2-enoate;4-(2-methylpropoxycarbonyl)penta-2,4-dienoic acid;prop-2-enal (PubChem CID 88829049) has the molecular formula C18H26O7 and a molecular weight of 354.40 g/mol. Its IUPAC name is methyl 2-methylprop-2-enoate;4-(2-methylpropoxycarbonyl)penta-2,4-dienoic acid;prop-2-enal.

Molecular Properties

Compound Namemethyl 2-methylprop-2-enoate;4-(2-methylpropoxycarbonyl)penta-2,4-dienoic acid;prop-2-enal
PubChem CID88829049
Molecular FormulaC18H26O7
Molecular Weight354.40 g/mol
Exact Mass354.17
IUPAC Namemethyl 2-methylprop-2-enoate;4-(2-methylpropoxycarbonyl)penta-2,4-dienoic acid;prop-2-enal
SMILESC=C(C)C(=O)OC.C=C(C=CC(=O)O)C(=O)OCC(C)C.C=CC=O
InChIInChI=1S/C10H14O4.C5H8O2.C3H4O/c1-7(2)6-14-10(13)8(3)4-5-9(11)12;1-4(2)5(6)7-3;1-2-3-4/h4-5,7H,3,6H2,1-2H3,(H,11,12);1H2,2-3H3;2-3H,1H2
InChIKeyNMBDYAQBCHBCEY-UHFFFAOYSA-N
XLogP2.49
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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
CID 87544432
(E)-but-2-enedioic acid;methyl 2-methylprop-2-enoate;propane-1,2-diol
CID 6450049
but-2-enedioic acid;methyl 2-methylprop-2-enoate;propane-1,2-diol
CID 3082804
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
buta-1,3-diene;methyl 2-methylprop-2-enoate;prop-2-enoic acid
CID 121332885
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
bis(2-methylpropyl) (E)-2-methyl-4-methylidenepent-2-enedioate;ethene
CID 142644366
buta-1,3-diene;4-butoxycarbonylpenta-2,4-dienoic acid
CID 88761421
hept-2-enoic acid;methyl 2-methylprop-2-enoate
CID 87141378

Frequently Asked Questions

What is the IUPAC name of methyl 2-methylprop-2-enoate;4-(2-methylpropoxycarbonyl)penta-2,4-dienoic acid;prop-2-enal?
The IUPAC name of methyl 2-methylprop-2-enoate;4-(2-methylpropoxycarbonyl)penta-2,4-dienoic acid;prop-2-enal (CID 88829049) is methyl 2-methylprop-2-enoate;4-(2-methylpropoxycarbonyl)penta-2,4-dienoic acid;prop-2-enal.
What is the SMILES notation for methyl 2-methylprop-2-enoate;4-(2-methylpropoxycarbonyl)penta-2,4-dienoic acid;prop-2-enal?
The canonical SMILES for methyl 2-methylprop-2-enoate;4-(2-methylpropoxycarbonyl)penta-2,4-dienoic acid;prop-2-enal is C=C(C)C(=O)OC.C=C(C=CC(=O)O)C(=O)OCC(C)C.C=CC=O.
What is the InChIKey of methyl 2-methylprop-2-enoate;4-(2-methylpropoxycarbonyl)penta-2,4-dienoic acid;prop-2-enal?
The InChIKey is NMBDYAQBCHBCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4.C5H8O2.C3H4O/c1-7(2)6-14-10(13)8(3)4-5-9(11)12;1-4(2)5(6)7-3;1-2-3-4/h4-5,7H,3,6H2,1-2H3,(H,11,12);1H2,2-3H3;2-3H,1H2.
What are the key properties of methyl 2-methylprop-2-enoate;4-(2-methylpropoxycarbonyl)penta-2,4-dienoic acid;prop-2-enal?
methyl 2-methylprop-2-enoate;4-(2-methylpropoxycarbonyl)penta-2,4-dienoic acid;prop-2-enal has a molecular weight of 354.40 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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;prop-2-enal is sourced from PubChem (CID 88829049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).