(1-hydroxy-3-oxoicosan-2-yl) 2-methylprop-2-enoate

C24H44O4 — CID 88609493

IUPAC(1-hydroxy-3-oxoicosan-2-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CO)C(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C24H44O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(26)23(20-25)28-24(27)21(2)3/h23,25H,2,4-20H2,1,3H3
InChIKeyBVNGFXDYADKWSG-UHFFFAOYSA-N
MW396.61 g/mol
LogP6.30
Rot. Bonds20

About (1-hydroxy-3-oxoicosan-2-yl) 2-methylprop-2-enoate

(1-hydroxy-3-oxoicosan-2-yl) 2-methylprop-2-enoate (PubChem CID 88609493) has the molecular formula C24H44O4 and a molecular weight of 396.61 g/mol. Its IUPAC name is (1-hydroxy-3-oxoicosan-2-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(1-hydroxy-3-oxoicosan-2-yl) 2-methylprop-2-enoate
PubChem CID88609493
Molecular FormulaC24H44O4
Molecular Weight396.61 g/mol
Exact Mass396.32
IUPAC Name(1-hydroxy-3-oxoicosan-2-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CO)C(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C24H44O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(26)23(20-25)28-24(27)21(2)3/h23,25H,2,4-20H2,1,3H3
InChIKeyBVNGFXDYADKWSG-UHFFFAOYSA-N
XLogP6.30
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.61
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-3-oxoicosan-2-yl) 2-methylprop-2-enoate?
The IUPAC name of (1-hydroxy-3-oxoicosan-2-yl) 2-methylprop-2-enoate (CID 88609493) is (1-hydroxy-3-oxoicosan-2-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (1-hydroxy-3-oxoicosan-2-yl) 2-methylprop-2-enoate?
The canonical SMILES for (1-hydroxy-3-oxoicosan-2-yl) 2-methylprop-2-enoate is C=C(C)C(=O)OC(CO)C(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of (1-hydroxy-3-oxoicosan-2-yl) 2-methylprop-2-enoate?
The InChIKey is BVNGFXDYADKWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(26)23(20-25)28-24(27)21(2)3/h23,25H,2,4-20H2,1,3H3.
What are the key properties of (1-hydroxy-3-oxoicosan-2-yl) 2-methylprop-2-enoate?
(1-hydroxy-3-oxoicosan-2-yl) 2-methylprop-2-enoate has a molecular weight of 396.61 g/mol, XLogP of 6.30, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-3-oxoicosan-2-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 88609493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).