1,3-dihydroxypropan-2-yl 8-(2-hexyl-5-hydroxyphenoxy)octanoate

C23H38O6 — CID 57403652

IUPAC1,3-dihydroxypropan-2-yl 8-(2-hexyl-5-hydroxyphenoxy)octanoate
SMILESCCCCCCc1ccc(O)cc1OCCCCCCCC(=O)OC(CO)CO
InChIInChI=1S/C23H38O6/c1-2-3-4-8-11-19-13-14-20(26)16-22(19)28-15-10-7-5-6-9-12-23(27)29-21(17-24)18-25/h13-14,16,21,24-26H,2-12,15,17-18H2,1H3
InChIKeyYAEAQUQAXZTTPU-UHFFFAOYSA-N
MW410.55 g/mol
LogP4.13
Rot. Bonds17

About 1,3-dihydroxypropan-2-yl 8-(2-hexyl-5-hydroxyphenoxy)octanoate

1,3-dihydroxypropan-2-yl 8-(2-hexyl-5-hydroxyphenoxy)octanoate (PubChem CID 57403652) has the molecular formula C23H38O6 and a molecular weight of 410.55 g/mol. Its IUPAC name is 1,3-dihydroxypropan-2-yl 8-(2-hexyl-5-hydroxyphenoxy)octanoate.

Molecular Properties

Compound Name1,3-dihydroxypropan-2-yl 8-(2-hexyl-5-hydroxyphenoxy)octanoate
PubChem CID57403652
Molecular FormulaC23H38O6
Molecular Weight410.55 g/mol
Exact Mass410.27
IUPAC Name1,3-dihydroxypropan-2-yl 8-(2-hexyl-5-hydroxyphenoxy)octanoate
SMILESCCCCCCc1ccc(O)cc1OCCCCCCCC(=O)OC(CO)CO
InChIInChI=1S/C23H38O6/c1-2-3-4-8-11-19-13-14-20(26)16-22(19)28-15-10-7-5-6-9-12-23(27)29-21(17-24)18-25/h13-14,16,21,24-26H,2-12,15,17-18H2,1H3
InChIKeyYAEAQUQAXZTTPU-UHFFFAOYSA-N
XLogP4.13
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.55
LogP ≤ 54.13
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 8-(2-hexyl-5-hydroxyphenoxy)octanoate?
The IUPAC name of 1,3-dihydroxypropan-2-yl 8-(2-hexyl-5-hydroxyphenoxy)octanoate (CID 57403652) is 1,3-dihydroxypropan-2-yl 8-(2-hexyl-5-hydroxyphenoxy)octanoate.
What is the SMILES notation for 1,3-dihydroxypropan-2-yl 8-(2-hexyl-5-hydroxyphenoxy)octanoate?
The canonical SMILES for 1,3-dihydroxypropan-2-yl 8-(2-hexyl-5-hydroxyphenoxy)octanoate is CCCCCCc1ccc(O)cc1OCCCCCCCC(=O)OC(CO)CO.
What is the InChIKey of 1,3-dihydroxypropan-2-yl 8-(2-hexyl-5-hydroxyphenoxy)octanoate?
The InChIKey is YAEAQUQAXZTTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O6/c1-2-3-4-8-11-19-13-14-20(26)16-22(19)28-15-10-7-5-6-9-12-23(27)29-21(17-24)18-25/h13-14,16,21,24-26H,2-12,15,17-18H2,1H3.
What are the key properties of 1,3-dihydroxypropan-2-yl 8-(2-hexyl-5-hydroxyphenoxy)octanoate?
1,3-dihydroxypropan-2-yl 8-(2-hexyl-5-hydroxyphenoxy)octanoate has a molecular weight of 410.55 g/mol, XLogP of 4.13, 17 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 8-(2-hexyl-5-hydroxyphenoxy)octanoate is sourced from PubChem (CID 57403652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).