butyl prop-2-enoate;ethenylphosphonic acid;5-(2-hydroxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid;methyl 2-methylprop-2-enoate

C24H39O12P — CID 173183702

IUPACbutyl prop-2-enoate;ethenylphosphonic acid;5-(2-hydroxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid;methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.C=C(CC=C(C)C(=O)O)C(=O)OCCO.C=CC(=O)OCCCC.C=CP(=O)(O)O
InChIInChI=1S/C10H14O5.C7H12O2.C5H8O2.C2H5O3P/c1-7(9(12)13)3-4-8(2)10(14)15-6-5-11;1-3-5-6-9-7(8)4-2;1-4(2)5(6)7-3;1-2-6(3,4)5/h3,11H,2,4-6H2,1H3,(H,12,13);4H,2-3,5-6H2,1H3;1H2,2-3H3;2H,1H2,(H2,3,4,5)
InChIKeyFCBZRNJXRUMOPW-UHFFFAOYSA-N
MW550.54 g/mol
LogP3.06
Rot. Bonds12

About butyl prop-2-enoate;ethenylphosphonic acid;5-(2-hydroxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid;methyl 2-methylprop-2-enoate

butyl prop-2-enoate;ethenylphosphonic acid;5-(2-hydroxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid;methyl 2-methylprop-2-enoate (PubChem CID 173183702) has the molecular formula C24H39O12P and a molecular weight of 550.54 g/mol. Its IUPAC name is butyl prop-2-enoate;ethenylphosphonic acid;5-(2-hydroxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid;methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Namebutyl prop-2-enoate;ethenylphosphonic acid;5-(2-hydroxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid;methyl 2-methylprop-2-enoate
PubChem CID173183702
Molecular FormulaC24H39O12P
Molecular Weight550.54 g/mol
Exact Mass550.22
IUPAC Namebutyl prop-2-enoate;ethenylphosphonic acid;5-(2-hydroxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid;methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.C=C(CC=C(C)C(=O)O)C(=O)OCCO.C=CC(=O)OCCCC.C=CP(=O)(O)O
InChIInChI=1S/C10H14O5.C7H12O2.C5H8O2.C2H5O3P/c1-7(9(12)13)3-4-8(2)10(14)15-6-5-11;1-3-5-6-9-7(8)4-2;1-4(2)5(6)7-3;1-2-6(3,4)5/h3,11H,2,4-6H2,1H3,(H,12,13);4H,2-3,5-6H2,1H3;1H2,2-3H3;2H,1H2,(H2,3,4,5)
InChIKeyFCBZRNJXRUMOPW-UHFFFAOYSA-N
XLogP3.06
TPSA193.96 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.54
LogP ≤ 53.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

butyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;5-methoxycarbonyl-2-methylhexa-2,5-dienoic acid
CID 87698899
butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate
CID 23051015
5-butoxycarbonyl-2-methylhexa-2,5-dienoic acid;butyl prop-2-enoate;styrene
CID 70224354
butyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;methyl prop-2-enoate
CID 158814067
5-(2-hydroxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid;methyl 2-methylprop-2-enoate;styrene
CID 118105806
buta-1,3-diene;5-(2-hydroxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid
CID 88632469
butyl prop-2-enoate;ethyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate
CID 159958630
butyl prop-2-enoate;methyl 2-methylprop-2-enoate;octyl 2-methylprop-2-enoate
CID 158889413
2-hydroxyethyl prop-2-enoate;tridecyl 2-methylprop-2-enoate
CID 87841957
butyl 2-methylprop-2-enoate;butyl prop-2-enoate;2-methylprop-2-enoic acid;prop-2-enoic acid
CID 161441199
3-hydroxypropyl prop-2-enoate;methyl 2-methylprop-2-enoate
CID 86583983
butyl prop-2-enoate;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;furan-2-ylmethyl 2-methylprop-2-enoate;5-methoxycarbonyl-2-methylhexa-2,5-dienoic acid
CID 67551502

Frequently Asked Questions

What is the IUPAC name of butyl prop-2-enoate;ethenylphosphonic acid;5-(2-hydroxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid;methyl 2-methylprop-2-enoate?
The IUPAC name of butyl prop-2-enoate;ethenylphosphonic acid;5-(2-hydroxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid;methyl 2-methylprop-2-enoate (CID 173183702) is butyl prop-2-enoate;ethenylphosphonic acid;5-(2-hydroxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid;methyl 2-methylprop-2-enoate.
What is the SMILES notation for butyl prop-2-enoate;ethenylphosphonic acid;5-(2-hydroxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid;methyl 2-methylprop-2-enoate?
The canonical SMILES for butyl prop-2-enoate;ethenylphosphonic acid;5-(2-hydroxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid;methyl 2-methylprop-2-enoate is C=C(C)C(=O)OC.C=C(CC=C(C)C(=O)O)C(=O)OCCO.C=CC(=O)OCCCC.C=CP(=O)(O)O.
What is the InChIKey of butyl prop-2-enoate;ethenylphosphonic acid;5-(2-hydroxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid;methyl 2-methylprop-2-enoate?
The InChIKey is FCBZRNJXRUMOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O5.C7H12O2.C5H8O2.C2H5O3P/c1-7(9(12)13)3-4-8(2)10(14)15-6-5-11;1-3-5-6-9-7(8)4-2;1-4(2)5(6)7-3;1-2-6(3,4)5/h3,11H,2,4-6H2,1H3,(H,12,13);4H,2-3,5-6H2,1H3;1H2,2-3H3;2H,1H2,(H2,3,4,5).
What are the key properties of butyl prop-2-enoate;ethenylphosphonic acid;5-(2-hydroxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid;methyl 2-methylprop-2-enoate?
butyl prop-2-enoate;ethenylphosphonic acid;5-(2-hydroxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid;methyl 2-methylprop-2-enoate has a molecular weight of 550.54 g/mol, XLogP of 3.06, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for butyl prop-2-enoate;ethenylphosphonic acid;5-(2-hydroxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid;methyl 2-methylprop-2-enoate is sourced from PubChem (CID 173183702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).