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

C24H44O4 — CID 22155771

IUPAC(2-hydroxy-3-oxoicosan-2-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(O)C(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C24H44O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(25)24(4,27)28-23(26)21(2)3/h27H,2,5-20H2,1,3-4H3
InChIKeyHYILWVRUYZZSCR-UHFFFAOYSA-N
MW396.61 g/mol
LogP6.64
Rot. Bonds19

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

(2-hydroxy-3-oxoicosan-2-yl) 2-methylprop-2-enoate (PubChem CID 22155771) has the molecular formula C24H44O4 and a molecular weight of 396.61 g/mol. Its IUPAC name is (2-hydroxy-3-oxoicosan-2-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(2-hydroxy-3-oxoicosan-2-yl) 2-methylprop-2-enoate
PubChem CID22155771
Molecular FormulaC24H44O4
Molecular Weight396.61 g/mol
Exact Mass396.32
IUPAC Name(2-hydroxy-3-oxoicosan-2-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(O)C(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C24H44O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(25)24(4,27)28-23(26)21(2)3/h27H,2,5-20H2,1,3-4H3
InChIKeyHYILWVRUYZZSCR-UHFFFAOYSA-N
XLogP6.64
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.61
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-methyltriacontan-2-yl 2-methylprop-2-enoate
CID 21364873
4-propylundecan-4-yl 2-methylprop-2-enoate
CID 164546631
2-dodecoxypropan-2-yl 2-methylprop-2-enoate
CID 139797914
(2-hydroxy-3-methyldecan-2-yl) 2-methylprop-2-enoate
CID 87380512
5-methylnonan-5-yl 2-methylprop-2-enoate
CID 139896561
11-fluorodocosan-11-yl 2-methylprop-2-enoate
CID 88638006
2-methylprop-2-enoyl dodecanoate;zinc
CID 175007259
2-methylprop-2-enoyl decanoate;zinc
CID 174880295
2-amino-2-methylpentadecan-3-one
CID 116560229
2-amino-2-methyloctadecan-3-one
CID 175961283
[1,1-dihydroxy-1-(2-methylprop-2-enoyloxy)tridecan-2-yl] 2-methylprop-2-enoate
CID 140578349
1,1-dihydroxyethyl 2-methylprop-2-enoate
CID 54314895

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-3-oxoicosan-2-yl) 2-methylprop-2-enoate?
The IUPAC name of (2-hydroxy-3-oxoicosan-2-yl) 2-methylprop-2-enoate (CID 22155771) is (2-hydroxy-3-oxoicosan-2-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (2-hydroxy-3-oxoicosan-2-yl) 2-methylprop-2-enoate?
The canonical SMILES for (2-hydroxy-3-oxoicosan-2-yl) 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)(O)C(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of (2-hydroxy-3-oxoicosan-2-yl) 2-methylprop-2-enoate?
The InChIKey is HYILWVRUYZZSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(25)24(4,27)28-23(26)21(2)3/h27H,2,5-20H2,1,3-4H3.
What are the key properties of (2-hydroxy-3-oxoicosan-2-yl) 2-methylprop-2-enoate?
(2-hydroxy-3-oxoicosan-2-yl) 2-methylprop-2-enoate has a molecular weight of 396.61 g/mol, XLogP of 6.64, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3-oxoicosan-2-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 22155771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).