2-[(2-hydroxy-3-icosanoyloxypropoxy)methyl]prop-2-enoic acid

C27H50O6 — CID 163115700

IUPAC2-[(2-hydroxy-3-icosanoyloxypropoxy)methyl]prop-2-enoic acid
SMILESC=C(COCC(O)COC(=O)CCCCCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C27H50O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)33-23-25(28)22-32-21-24(2)27(30)31/h25,28H,2-23H2,1H3,(H,30,31)
InChIKeyYGPMUWXVTJZEQU-UHFFFAOYSA-N
MW470.69 g/mol
LogP6.59
Rot. Bonds25

About 2-[(2-hydroxy-3-icosanoyloxypropoxy)methyl]prop-2-enoic acid

2-[(2-hydroxy-3-icosanoyloxypropoxy)methyl]prop-2-enoic acid (PubChem CID 163115700) has the molecular formula C27H50O6 and a molecular weight of 470.69 g/mol. Its IUPAC name is 2-[(2-hydroxy-3-icosanoyloxypropoxy)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(2-hydroxy-3-icosanoyloxypropoxy)methyl]prop-2-enoic acid
PubChem CID163115700
Molecular FormulaC27H50O6
Molecular Weight470.69 g/mol
Exact Mass470.36
IUPAC Name2-[(2-hydroxy-3-icosanoyloxypropoxy)methyl]prop-2-enoic acid
SMILESC=C(COCC(O)COC(=O)CCCCCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C27H50O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)33-23-25(28)22-32-21-24(2)27(30)31/h25,28H,2-23H2,1H3,(H,30,31)
InChIKeyYGPMUWXVTJZEQU-UHFFFAOYSA-N
XLogP6.59
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.69
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2-hydroxy-3-octanoyloxypropyl] pentadecanoate
CID 131799748
[(2S)-2-hydroxy-3-pentadecanoyloxypropyl] icosanoate
CID 131802658
[(2S)-3-decanoyloxy-2-hydroxypropyl] nonadecanoate
CID 131799324
(3-heptadecanoyloxy-2-hydroxypropyl) heptadecanoate
CID 19753453
[(2R)-3-hexadecanoyloxy-2-hydroxypropyl] heptadecanoate
CID 131800092
[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] tetracosanoate
CID 131801713
(3-heptadecanoyloxy-2-hydroxypropyl) octadecanoate
CID 178202109
[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] icosanoate
CID 131800454
[(2R)-3-decanoyloxy-2-hydroxypropyl] tridecanoate
CID 131799469
[(2R)-2-hydroxy-3-nonadecanoyloxypropyl] henicosanoate
CID 131800392
5-(3-hexadecanoyloxy-2-hydroxypropoxy)-2,5-dioxopentanoic acid
CID 171761784
4-(3-docosanoyloxy-2-hydroxypropoxy)-4-oxobutanoic acid
CID 101278566

Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxy-3-icosanoyloxypropoxy)methyl]prop-2-enoic acid?
The IUPAC name of 2-[(2-hydroxy-3-icosanoyloxypropoxy)methyl]prop-2-enoic acid (CID 163115700) is 2-[(2-hydroxy-3-icosanoyloxypropoxy)methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(2-hydroxy-3-icosanoyloxypropoxy)methyl]prop-2-enoic acid?
The canonical SMILES for 2-[(2-hydroxy-3-icosanoyloxypropoxy)methyl]prop-2-enoic acid is C=C(COCC(O)COC(=O)CCCCCCCCCCCCCCCCCCC)C(=O)O.
What is the InChIKey of 2-[(2-hydroxy-3-icosanoyloxypropoxy)methyl]prop-2-enoic acid?
The InChIKey is YGPMUWXVTJZEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)33-23-25(28)22-32-21-24(2)27(30)31/h25,28H,2-23H2,1H3,(H,30,31).
What are the key properties of 2-[(2-hydroxy-3-icosanoyloxypropoxy)methyl]prop-2-enoic acid?
2-[(2-hydroxy-3-icosanoyloxypropoxy)methyl]prop-2-enoic acid has a molecular weight of 470.69 g/mol, XLogP of 6.59, 25 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxy-3-icosanoyloxypropoxy)methyl]prop-2-enoic acid is sourced from PubChem (CID 163115700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).