butyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;5-methoxycarbonyl-2-methylhexa-2,5-dienoic acid

C23H36O9 — CID 87698899

IUPACbutyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;5-methoxycarbonyl-2-methylhexa-2,5-dienoic acid
SMILESC=C(C)C(=O)OCCCC.C=C(C)C(=O)OCCO.C=C(CC=C(C)C(=O)O)C(=O)OC
InChIInChI=1S/C9H12O4.C8H14O2.C6H10O3/c1-6(8(10)11)4-5-7(2)9(12)13-3;1-4-5-6-10-8(9)7(2)3;1-5(2)6(8)9-4-3-7/h4H,2,5H2,1,3H3,(H,10,11);2,4-6H2,1,3H3;7H,1,3-4H2,2H3
InChIKeyIXMWVQWDOOGAOX-UHFFFAOYSA-N
MW456.53 g/mol
LogP3.14
Rot. Bonds11

About butyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;5-methoxycarbonyl-2-methylhexa-2,5-dienoic acid

butyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;5-methoxycarbonyl-2-methylhexa-2,5-dienoic acid (PubChem CID 87698899) has the molecular formula C23H36O9 and a molecular weight of 456.53 g/mol. Its IUPAC name is butyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;5-methoxycarbonyl-2-methylhexa-2,5-dienoic acid.

Molecular Properties

Compound Namebutyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;5-methoxycarbonyl-2-methylhexa-2,5-dienoic acid
PubChem CID87698899
Molecular FormulaC23H36O9
Molecular Weight456.53 g/mol
Exact Mass456.24
IUPAC Namebutyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;5-methoxycarbonyl-2-methylhexa-2,5-dienoic acid
SMILESC=C(C)C(=O)OCCCC.C=C(C)C(=O)OCCO.C=C(CC=C(C)C(=O)O)C(=O)OC
InChIInChI=1S/C9H12O4.C8H14O2.C6H10O3/c1-6(8(10)11)4-5-7(2)9(12)13-3;1-4-5-6-10-8(9)7(2)3;1-5(2)6(8)9-4-3-7/h4H,2,5H2,1,3H3,(H,10,11);2,4-6H2,1,3H3;7H,1,3-4H2,2H3
InChIKeyIXMWVQWDOOGAOX-UHFFFAOYSA-N
XLogP3.14
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze butyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;5-methoxycarbonyl-2-methylhexa-2,5-dienoic acid with MolForge

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Related Compounds

butyl prop-2-enoate;ethenylphosphonic acid;5-(2-hydroxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid;methyl 2-methylprop-2-enoate
CID 173183702
buta-1,3-diene;5-(2-hydroxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid
CID 88632469
5-(2-hydroxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid;methyl 2-methylprop-2-enoate;styrene
CID 118105806
butyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;methyl prop-2-enoate
CID 158814067
butyl 2-methylprop-2-enoate;methyl 2-hydroxyprop-2-enoate
CID 174887030
heptyl 2-methylprop-2-enoate;2-methyldec-2-enoic acid
CID 159623260
5-butoxycarbonyl-2-methylhexa-2,5-dienoic acid;styrene
CID 69444010
2-hydroxyethyl 2-methylprop-2-enoate;octyl 2-methylprop-2-enoate
CID 22757411
dodecyl 2-methylprop-2-enoate;4-hydroxy-2-methylidenebutanoic acid;methyl 2-methylprop-2-enoate
CID 88758994
2-methyl-5-(2-octoxyethoxycarbonyl)hexa-2,5-dienoic acid
CID 67600613
butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate
CID 23051015
3-butoxycarbonylbut-3-enoic acid;butyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate
CID 87986759

Frequently Asked Questions

What is the IUPAC name of butyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;5-methoxycarbonyl-2-methylhexa-2,5-dienoic acid?
The IUPAC name of butyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;5-methoxycarbonyl-2-methylhexa-2,5-dienoic acid (CID 87698899) is butyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;5-methoxycarbonyl-2-methylhexa-2,5-dienoic acid.
What is the SMILES notation for butyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;5-methoxycarbonyl-2-methylhexa-2,5-dienoic acid?
The canonical SMILES for butyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;5-methoxycarbonyl-2-methylhexa-2,5-dienoic acid is C=C(C)C(=O)OCCCC.C=C(C)C(=O)OCCO.C=C(CC=C(C)C(=O)O)C(=O)OC.
What is the InChIKey of butyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;5-methoxycarbonyl-2-methylhexa-2,5-dienoic acid?
The InChIKey is IXMWVQWDOOGAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4.C8H14O2.C6H10O3/c1-6(8(10)11)4-5-7(2)9(12)13-3;1-4-5-6-10-8(9)7(2)3;1-5(2)6(8)9-4-3-7/h4H,2,5H2,1,3H3,(H,10,11);2,4-6H2,1,3H3;7H,1,3-4H2,2H3.
What are the key properties of butyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;5-methoxycarbonyl-2-methylhexa-2,5-dienoic acid?
butyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;5-methoxycarbonyl-2-methylhexa-2,5-dienoic acid has a molecular weight of 456.53 g/mol, XLogP of 3.14, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;5-methoxycarbonyl-2-methylhexa-2,5-dienoic acid is sourced from PubChem (CID 87698899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).