1,3-dihydroxypropan-2-yl 11-(2-hexyl-5-hydroxyphenoxy)undecanoate

C26H44O6 — CID 57393210

IUPAC1,3-dihydroxypropan-2-yl 11-(2-hexyl-5-hydroxyphenoxy)undecanoate
SMILESCCCCCCc1ccc(O)cc1OCCCCCCCCCCC(=O)OC(CO)CO
InChIInChI=1S/C26H44O6/c1-2-3-4-11-14-22-16-17-23(29)19-25(22)31-18-13-10-8-6-5-7-9-12-15-26(30)32-24(20-27)21-28/h16-17,19,24,27-29H,2-15,18,20-21H2,1H3
InChIKeyPCBJAZCBSUGJLF-UHFFFAOYSA-N
MW452.63 g/mol
LogP5.30
Rot. Bonds20

About 1,3-dihydroxypropan-2-yl 11-(2-hexyl-5-hydroxyphenoxy)undecanoate

1,3-dihydroxypropan-2-yl 11-(2-hexyl-5-hydroxyphenoxy)undecanoate (PubChem CID 57393210) has the molecular formula C26H44O6 and a molecular weight of 452.63 g/mol. Its IUPAC name is 1,3-dihydroxypropan-2-yl 11-(2-hexyl-5-hydroxyphenoxy)undecanoate.

Molecular Properties

Compound Name1,3-dihydroxypropan-2-yl 11-(2-hexyl-5-hydroxyphenoxy)undecanoate
PubChem CID57393210
Molecular FormulaC26H44O6
Molecular Weight452.63 g/mol
Exact Mass452.31
IUPAC Name1,3-dihydroxypropan-2-yl 11-(2-hexyl-5-hydroxyphenoxy)undecanoate
SMILESCCCCCCc1ccc(O)cc1OCCCCCCCCCCC(=O)OC(CO)CO
InChIInChI=1S/C26H44O6/c1-2-3-4-11-14-22-16-17-23(29)19-25(22)31-18-13-10-8-6-5-7-9-12-15-26(30)32-24(20-27)21-28/h16-17,19,24,27-29H,2-15,18,20-21H2,1H3
InChIKeyPCBJAZCBSUGJLF-UHFFFAOYSA-N
XLogP5.30
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.63
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxypropan-2-yl 11-(2-hexyl-5-hydroxyphenoxy)undecanoate?
The IUPAC name of 1,3-dihydroxypropan-2-yl 11-(2-hexyl-5-hydroxyphenoxy)undecanoate (CID 57393210) is 1,3-dihydroxypropan-2-yl 11-(2-hexyl-5-hydroxyphenoxy)undecanoate.
What is the SMILES notation for 1,3-dihydroxypropan-2-yl 11-(2-hexyl-5-hydroxyphenoxy)undecanoate?
The canonical SMILES for 1,3-dihydroxypropan-2-yl 11-(2-hexyl-5-hydroxyphenoxy)undecanoate is CCCCCCc1ccc(O)cc1OCCCCCCCCCCC(=O)OC(CO)CO.
What is the InChIKey of 1,3-dihydroxypropan-2-yl 11-(2-hexyl-5-hydroxyphenoxy)undecanoate?
The InChIKey is PCBJAZCBSUGJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O6/c1-2-3-4-11-14-22-16-17-23(29)19-25(22)31-18-13-10-8-6-5-7-9-12-15-26(30)32-24(20-27)21-28/h16-17,19,24,27-29H,2-15,18,20-21H2,1H3.
What are the key properties of 1,3-dihydroxypropan-2-yl 11-(2-hexyl-5-hydroxyphenoxy)undecanoate?
1,3-dihydroxypropan-2-yl 11-(2-hexyl-5-hydroxyphenoxy)undecanoate has a molecular weight of 452.63 g/mol, XLogP of 5.30, 20 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroxypropan-2-yl 11-(2-hexyl-5-hydroxyphenoxy)undecanoate is sourced from PubChem (CID 57393210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).