(2-hydroxy-3-phenylmethoxypropyl) dodecanoate

C22H36O4 — CID 14451248

IUPAC(2-hydroxy-3-phenylmethoxypropyl) dodecanoate
SMILESCCCCCCCCCCCC(=O)OCC(O)COCc1ccccc1
InChIInChI=1S/C22H36O4/c1-2-3-4-5-6-7-8-9-13-16-22(24)26-19-21(23)18-25-17-20-14-11-10-12-15-20/h10-12,14-15,21,23H,2-9,13,16-19H2,1H3
InChIKeyQCCVABIZEQFNNT-UHFFFAOYSA-N
MW364.53 g/mol
LogP5.03
Rot. Bonds16

About (2-hydroxy-3-phenylmethoxypropyl) dodecanoate

(2-hydroxy-3-phenylmethoxypropyl) dodecanoate (PubChem CID 14451248) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is (2-hydroxy-3-phenylmethoxypropyl) dodecanoate.

Molecular Properties

Compound Name(2-hydroxy-3-phenylmethoxypropyl) dodecanoate
PubChem CID14451248
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Name(2-hydroxy-3-phenylmethoxypropyl) dodecanoate
SMILESCCCCCCCCCCCC(=O)OCC(O)COCc1ccccc1
InChIInChI=1S/C22H36O4/c1-2-3-4-5-6-7-8-9-13-16-22(24)26-19-21(23)18-25-17-20-14-11-10-12-15-20/h10-12,14-15,21,23H,2-9,13,16-19H2,1H3
InChIKeyQCCVABIZEQFNNT-UHFFFAOYSA-N
XLogP5.03
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.53
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-octanoyloxy-3-phenylmethoxypropyl] octanoate
CID 45039090
[(2S)-2-hydroxy-3-phenylmethoxypropyl] undec-10-enoate
CID 71770260
benzyl heptadecanoate
CID 522569
[(2S)-2-(8-fluorooctanoyloxy)-3-phenylmethoxypropyl] hexadecanoate
CID 10674482
[2-(octanoyloxymethyl)-7-phenylmethoxyheptyl] octanoate
CID 118165534
(3-heptadecanoyloxy-2-hydroxypropyl) octadecanoate
CID 178202109
[(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

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-3-phenylmethoxypropyl) dodecanoate?
The IUPAC name of (2-hydroxy-3-phenylmethoxypropyl) dodecanoate (CID 14451248) is (2-hydroxy-3-phenylmethoxypropyl) dodecanoate.
What is the SMILES notation for (2-hydroxy-3-phenylmethoxypropyl) dodecanoate?
The canonical SMILES for (2-hydroxy-3-phenylmethoxypropyl) dodecanoate is CCCCCCCCCCCC(=O)OCC(O)COCc1ccccc1.
What is the InChIKey of (2-hydroxy-3-phenylmethoxypropyl) dodecanoate?
The InChIKey is QCCVABIZEQFNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O4/c1-2-3-4-5-6-7-8-9-13-16-22(24)26-19-21(23)18-25-17-20-14-11-10-12-15-20/h10-12,14-15,21,23H,2-9,13,16-19H2,1H3.
What are the key properties of (2-hydroxy-3-phenylmethoxypropyl) dodecanoate?
(2-hydroxy-3-phenylmethoxypropyl) dodecanoate has a molecular weight of 364.53 g/mol, XLogP of 5.03, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3-phenylmethoxypropyl) dodecanoate is sourced from PubChem (CID 14451248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).