[1-hydroxy-3-(2-methylprop-2-enoyloxy)propan-2-yl] 14-methylpentadecanoate

C23H42O5 — CID 54233114

IUPAC[1-hydroxy-3-(2-methylprop-2-enoyloxy)propan-2-yl] 14-methylpentadecanoate
SMILESC=C(C)C(=O)OCC(CO)OC(=O)CCCCCCCCCCCCC(C)C
InChIInChI=1S/C23H42O5/c1-19(2)15-13-11-9-7-5-6-8-10-12-14-16-22(25)28-21(17-24)18-27-23(26)20(3)4/h19,21,24H,3,5-18H2,1-2,4H3
InChIKeyQKQOCTOYZSFYLG-UHFFFAOYSA-N
MW398.58 g/mol
LogP5.35
Rot. Bonds18

About [1-hydroxy-3-(2-methylprop-2-enoyloxy)propan-2-yl] 14-methylpentadecanoate

[1-hydroxy-3-(2-methylprop-2-enoyloxy)propan-2-yl] 14-methylpentadecanoate (PubChem CID 54233114) has the molecular formula C23H42O5 and a molecular weight of 398.58 g/mol. Its IUPAC name is [1-hydroxy-3-(2-methylprop-2-enoyloxy)propan-2-yl] 14-methylpentadecanoate.

Molecular Properties

Compound Name[1-hydroxy-3-(2-methylprop-2-enoyloxy)propan-2-yl] 14-methylpentadecanoate
PubChem CID54233114
Molecular FormulaC23H42O5
Molecular Weight398.58 g/mol
Exact Mass398.30
IUPAC Name[1-hydroxy-3-(2-methylprop-2-enoyloxy)propan-2-yl] 14-methylpentadecanoate
SMILESC=C(C)C(=O)OCC(CO)OC(=O)CCCCCCCCCCCCC(C)C
InChIInChI=1S/C23H42O5/c1-19(2)15-13-11-9-7-5-6-8-10-12-14-16-22(25)28-21(17-24)18-27-23(26)20(3)4/h19,21,24H,3,5-18H2,1-2,4H3
InChIKeyQKQOCTOYZSFYLG-UHFFFAOYSA-N
XLogP5.35
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.58
LogP ≤ 55.35
H-Bond Donors ≤ 51
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

2-(Acryloyloxy)-3-hydroxypropyl 7,7-dimethyloctanoate
CID 168446777
[(2S)-3-hydroxy-2-[(Z)-2-methylbut-2-enoyl]oxypropyl] decanoate
CID 162915597
[(2R)-3-acetyloxy-2-[(Z)-2-methylbut-2-enoyl]oxypropyl] 8-methylnonanoate
CID 162940960
[(2S)-3-hydroxy-2-[(Z)-2-methylbut-2-enoyl]oxypropyl] nonanoate
CID 163024862
[(2R)-3-hydroxy-2-[(Z)-2-methylbut-2-enoyl]oxypropyl] 8-methylnonanoate
CID 163029720
(Isooctadecanoato-O)bis(methacrylato-O)(propan-2-olato)titanium
CID 109097
12-Hydroxyoctadecanoic acid;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 168287
12-Hydroxyoctadecanoic acid;methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 168582
12-Hydroxyoctadecanoic acid;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 6454507
12-Hydroxyoctadecanoic acid;methyl 2-methylprop-2-enoate;bis(2-methylprop-2-enoic acid);oxiran-2-ylmethyl 2-methylprop-2-enoate;propane-1,2-diol
CID 170851902
12-Hydroxyoctadecanoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 88609159
Glycerol dodecanoate acrylate
CID 172640442

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-3-(2-methylprop-2-enoyloxy)propan-2-yl] 14-methylpentadecanoate?
The IUPAC name of [1-hydroxy-3-(2-methylprop-2-enoyloxy)propan-2-yl] 14-methylpentadecanoate (CID 54233114) is [1-hydroxy-3-(2-methylprop-2-enoyloxy)propan-2-yl] 14-methylpentadecanoate.
What is the SMILES notation for [1-hydroxy-3-(2-methylprop-2-enoyloxy)propan-2-yl] 14-methylpentadecanoate?
The canonical SMILES for [1-hydroxy-3-(2-methylprop-2-enoyloxy)propan-2-yl] 14-methylpentadecanoate is C=C(C)C(=O)OCC(CO)OC(=O)CCCCCCCCCCCCC(C)C.
What is the InChIKey of [1-hydroxy-3-(2-methylprop-2-enoyloxy)propan-2-yl] 14-methylpentadecanoate?
The InChIKey is QKQOCTOYZSFYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O5/c1-19(2)15-13-11-9-7-5-6-8-10-12-14-16-22(25)28-21(17-24)18-27-23(26)20(3)4/h19,21,24H,3,5-18H2,1-2,4H3.
What are the key properties of [1-hydroxy-3-(2-methylprop-2-enoyloxy)propan-2-yl] 14-methylpentadecanoate?
[1-hydroxy-3-(2-methylprop-2-enoyloxy)propan-2-yl] 14-methylpentadecanoate has a molecular weight of 398.58 g/mol, XLogP of 5.35, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-3-(2-methylprop-2-enoyloxy)propan-2-yl] 14-methylpentadecanoate is sourced from PubChem (CID 54233114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).