hexadecyl 3-hydroxy-2-methylprop-2-enoate;phosphoric acid

C20H41O7P — CID 162313802

IUPAChexadecyl 3-hydroxy-2-methylprop-2-enoate;phosphoric acid
SMILESCCCCCCCCCCCCCCCCOC(=O)C(C)=CO.O=P(O)(O)O
InChIInChI=1S/C20H38O3.H3O4P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-20(22)19(2)18-21;1-5(2,3)4/h18,21H,3-17H2,1-2H3;(H3,1,2,3,4)
InChIKeyBPEAQTIALOZWEY-UHFFFAOYSA-N
MW424.52 g/mol
LogP5.54
Rot. Bonds16

About hexadecyl 3-hydroxy-2-methylprop-2-enoate;phosphoric acid

hexadecyl 3-hydroxy-2-methylprop-2-enoate;phosphoric acid (PubChem CID 162313802) has the molecular formula C20H41O7P and a molecular weight of 424.52 g/mol. Its IUPAC name is hexadecyl 3-hydroxy-2-methylprop-2-enoate;phosphoric acid.

Molecular Properties

Compound Namehexadecyl 3-hydroxy-2-methylprop-2-enoate;phosphoric acid
PubChem CID162313802
Molecular FormulaC20H41O7P
Molecular Weight424.52 g/mol
Exact Mass424.26
IUPAC Namehexadecyl 3-hydroxy-2-methylprop-2-enoate;phosphoric acid
SMILESCCCCCCCCCCCCCCCCOC(=O)C(C)=CO.O=P(O)(O)O
InChIInChI=1S/C20H38O3.H3O4P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-20(22)19(2)18-21;1-5(2,3)4/h18,21H,3-17H2,1-2H3;(H3,1,2,3,4)
InChIKeyBPEAQTIALOZWEY-UHFFFAOYSA-N
XLogP5.54
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.52
LogP ≤ 55.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', '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 3-hydroxy-2-methylprop-2-enoate
CID 141127491
octadecyl 2-methyl-3-phosphonooxyprop-2-enoate
CID 54255518
undecyl (E)-2-methylbut-2-enoate
CID 91701896
12-aminododecyl 3-hydroxy-2-methylprop-2-enoate
CID 175402225
dodecyl 2-methylhenicos-2-enoate
CID 57172953
4-icosoxy-3-methyl-4-oxobut-2-enoic acid
CID 54033300
heptyl 2-methylhexadec-2-enoate
CID 174820936
heptyl 2-methylundec-2-enoate
CID 174231744
icosyl 2-methyltricos-2-enoate
CID 90881383
octyl (Z)-3-ethoxy-2-methylprop-2-enoate
CID 59895705
nonyl 2-methylnon-2-enoate
CID 175301846
ditridecyl oxalate
CID 18377796

Frequently Asked Questions

What is the IUPAC name of hexadecyl 3-hydroxy-2-methylprop-2-enoate;phosphoric acid?
The IUPAC name of hexadecyl 3-hydroxy-2-methylprop-2-enoate;phosphoric acid (CID 162313802) is hexadecyl 3-hydroxy-2-methylprop-2-enoate;phosphoric acid.
What is the SMILES notation for hexadecyl 3-hydroxy-2-methylprop-2-enoate;phosphoric acid?
The canonical SMILES for hexadecyl 3-hydroxy-2-methylprop-2-enoate;phosphoric acid is CCCCCCCCCCCCCCCCOC(=O)C(C)=CO.O=P(O)(O)O.
What is the InChIKey of hexadecyl 3-hydroxy-2-methylprop-2-enoate;phosphoric acid?
The InChIKey is BPEAQTIALOZWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O3.H3O4P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-20(22)19(2)18-21;1-5(2,3)4/h18,21H,3-17H2,1-2H3;(H3,1,2,3,4).
What are the key properties of hexadecyl 3-hydroxy-2-methylprop-2-enoate;phosphoric acid?
hexadecyl 3-hydroxy-2-methylprop-2-enoate;phosphoric acid has a molecular weight of 424.52 g/mol, XLogP of 5.54, 16 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 3-hydroxy-2-methylprop-2-enoate;phosphoric acid is sourced from PubChem (CID 162313802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).