2,3-dihydroxypropyl 2-methylprop-2-enoate;2-hydroxyoctadecanoic acid

C25H48O7 — CID 53470723

IUPAC2,3-dihydroxypropyl 2-methylprop-2-enoate;2-hydroxyoctadecanoic acid
SMILESC=C(C)C(=O)OCC(O)CO.CCCCCCCCCCCCCCCCC(O)C(=O)O
InChIInChI=1S/C18H36O3.C7H12O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21;1-5(2)7(10)11-4-6(9)3-8/h17,19H,2-16H2,1H3,(H,20,21);6,8-9H,1,3-4H2,2H3
InChIKeyVWDTZCFZPQOQKB-UHFFFAOYSA-N
MW460.65 g/mol
LogP4.76
Rot. Bonds20

About 2,3-dihydroxypropyl 2-methylprop-2-enoate;2-hydroxyoctadecanoic acid

2,3-dihydroxypropyl 2-methylprop-2-enoate;2-hydroxyoctadecanoic acid (PubChem CID 53470723) has the molecular formula C25H48O7 and a molecular weight of 460.65 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 2-methylprop-2-enoate;2-hydroxyoctadecanoic acid.

Molecular Properties

Compound Name2,3-dihydroxypropyl 2-methylprop-2-enoate;2-hydroxyoctadecanoic acid
PubChem CID53470723
Molecular FormulaC25H48O7
Molecular Weight460.65 g/mol
Exact Mass460.34
IUPAC Name2,3-dihydroxypropyl 2-methylprop-2-enoate;2-hydroxyoctadecanoic acid
SMILESC=C(C)C(=O)OCC(O)CO.CCCCCCCCCCCCCCCCC(O)C(=O)O
InChIInChI=1S/C18H36O3.C7H12O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21;1-5(2)7(10)11-4-6(9)3-8/h17,19H,2-16H2,1H3,(H,20,21);6,8-9H,1,3-4H2,2H3
InChIKeyVWDTZCFZPQOQKB-UHFFFAOYSA-N
XLogP4.76
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.65
LogP ≤ 54.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-hydroxytetradecyl] 2-methylprop-2-enoate
CID 99121360
3-hydroperoxypropane-1,2-diol;2-hydroxyoctadecanoic acid
CID 87746572
ethene;2-hydroxyoctadecanoic acid;propane-1,2,3-triol
CID 88633395
2,3-dihydroxypropyl 2-methylprop-2-enoate;propane
CID 87556862
2-hexadecyldocosyl 2-methylprop-2-enoate
CID 140764286
2-heptylundecyl 2-methylprop-2-enoate
CID 90816570
2,3-dihydroxypropyl 2-hydroxyoctadecanoate;prop-1-ene
CID 158413236
2,3-dihydroxypropyl 2-methylideneoctanoate
CID 88502846
(2R)-2-hydroxydecanoic acid
CID 13144006
2-hydroxydecanoic acid
CID 161255514
2-hydroxytridecanoic acid
CID 5282901
2-hydroxyoctadecanoic acid
CID 87724091

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 2-methylprop-2-enoate;2-hydroxyoctadecanoic acid?
The IUPAC name of 2,3-dihydroxypropyl 2-methylprop-2-enoate;2-hydroxyoctadecanoic acid (CID 53470723) is 2,3-dihydroxypropyl 2-methylprop-2-enoate;2-hydroxyoctadecanoic acid.
What is the SMILES notation for 2,3-dihydroxypropyl 2-methylprop-2-enoate;2-hydroxyoctadecanoic acid?
The canonical SMILES for 2,3-dihydroxypropyl 2-methylprop-2-enoate;2-hydroxyoctadecanoic acid is C=C(C)C(=O)OCC(O)CO.CCCCCCCCCCCCCCCCC(O)C(=O)O.
What is the InChIKey of 2,3-dihydroxypropyl 2-methylprop-2-enoate;2-hydroxyoctadecanoic acid?
The InChIKey is VWDTZCFZPQOQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O3.C7H12O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21;1-5(2)7(10)11-4-6(9)3-8/h17,19H,2-16H2,1H3,(H,20,21);6,8-9H,1,3-4H2,2H3.
What are the key properties of 2,3-dihydroxypropyl 2-methylprop-2-enoate;2-hydroxyoctadecanoic acid?
2,3-dihydroxypropyl 2-methylprop-2-enoate;2-hydroxyoctadecanoic acid has a molecular weight of 460.65 g/mol, XLogP of 4.76, 20 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 2-methylprop-2-enoate;2-hydroxyoctadecanoic acid is sourced from PubChem (CID 53470723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).