[4-[3-(2,3-dihydroxypropoxy)-2-hydroxy-3-methylpentoxy]-2-hydroxy-4-methylhexyl] dodecanoate

C28H56O8 — CID 155262855

IUPAC[4-[3-(2,3-dihydroxypropoxy)-2-hydroxy-3-methylpentoxy]-2-hydroxy-4-methylhexyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OCC(O)CC(C)(CC)OCC(O)C(C)(CC)OCC(O)CO
InChIInChI=1S/C28H56O8/c1-6-9-10-11-12-13-14-15-16-17-26(33)34-20-23(30)18-27(4,7-2)35-22-25(32)28(5,8-3)36-21-24(31)19-29/h23-25,29-32H,6-22H2,1-5H3
InChIKeyAAKPYNJFENGMPD-UHFFFAOYSA-N
MW520.75 g/mol
LogP4.29
Rot. Bonds24

About [4-[3-(2,3-dihydroxypropoxy)-2-hydroxy-3-methylpentoxy]-2-hydroxy-4-methylhexyl] dodecanoate

[4-[3-(2,3-dihydroxypropoxy)-2-hydroxy-3-methylpentoxy]-2-hydroxy-4-methylhexyl] dodecanoate (PubChem CID 155262855) has the molecular formula C28H56O8 and a molecular weight of 520.75 g/mol. Its IUPAC name is [4-[3-(2,3-dihydroxypropoxy)-2-hydroxy-3-methylpentoxy]-2-hydroxy-4-methylhexyl] dodecanoate.

Molecular Properties

Compound Name[4-[3-(2,3-dihydroxypropoxy)-2-hydroxy-3-methylpentoxy]-2-hydroxy-4-methylhexyl] dodecanoate
PubChem CID155262855
Molecular FormulaC28H56O8
Molecular Weight520.75 g/mol
Exact Mass520.40
IUPAC Name[4-[3-(2,3-dihydroxypropoxy)-2-hydroxy-3-methylpentoxy]-2-hydroxy-4-methylhexyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OCC(O)CC(C)(CC)OCC(O)C(C)(CC)OCC(O)CO
InChIInChI=1S/C28H56O8/c1-6-9-10-11-12-13-14-15-16-17-26(33)34-20-23(30)18-27(4,7-2)35-22-25(32)28(5,8-3)36-21-24(31)19-29/h23-25,29-32H,6-22H2,1-5H3
InChIKeyAAKPYNJFENGMPD-UHFFFAOYSA-N
XLogP4.29
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.75
LogP ≤ 54.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2,3-dihydroxypropyl tetracosanoate
CID 14542801
2,3-dihydroxypropyl octadecanoate
CID 159321215
[(2S)-2,3-dihydroxypropyl] nonanoate
CID 70789772
2,3-dihydroxypropyl hexadecanoate;2,3-dihydroxypropyl octadecanoate
CID 24698
2,3-dihydroxypropyl octadecanoate;zinc
CID 87251976
[(2R)-2,3-dihydroxypropyl] octanoate;ethane
CID 71627387
2,3-dihydroxypropyl dodecanoate;ethanol
CID 158629488
2,3-dihydroxypropyl octadecanoate;polane
CID 173093514
2,3-dihydroxypropyl octanoate;ethane-1,2-diol
CID 175177364
2,3-dihydroxypropyl octadecanoate;ethane-1,2-diol
CID 87139616
2,3-dihydroxypropyl octadecanoate;2-hydroxypropanoate
CID 22247043
decanoic acid;2,3-dihydroxypropyl hexanoate;octanoic acid
CID 87710407

Frequently Asked Questions

What is the IUPAC name of [4-[3-(2,3-dihydroxypropoxy)-2-hydroxy-3-methylpentoxy]-2-hydroxy-4-methylhexyl] dodecanoate?
The IUPAC name of [4-[3-(2,3-dihydroxypropoxy)-2-hydroxy-3-methylpentoxy]-2-hydroxy-4-methylhexyl] dodecanoate (CID 155262855) is [4-[3-(2,3-dihydroxypropoxy)-2-hydroxy-3-methylpentoxy]-2-hydroxy-4-methylhexyl] dodecanoate.
What is the SMILES notation for [4-[3-(2,3-dihydroxypropoxy)-2-hydroxy-3-methylpentoxy]-2-hydroxy-4-methylhexyl] dodecanoate?
The canonical SMILES for [4-[3-(2,3-dihydroxypropoxy)-2-hydroxy-3-methylpentoxy]-2-hydroxy-4-methylhexyl] dodecanoate is CCCCCCCCCCCC(=O)OCC(O)CC(C)(CC)OCC(O)C(C)(CC)OCC(O)CO.
What is the InChIKey of [4-[3-(2,3-dihydroxypropoxy)-2-hydroxy-3-methylpentoxy]-2-hydroxy-4-methylhexyl] dodecanoate?
The InChIKey is AAKPYNJFENGMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56O8/c1-6-9-10-11-12-13-14-15-16-17-26(33)34-20-23(30)18-27(4,7-2)35-22-25(32)28(5,8-3)36-21-24(31)19-29/h23-25,29-32H,6-22H2,1-5H3.
What are the key properties of [4-[3-(2,3-dihydroxypropoxy)-2-hydroxy-3-methylpentoxy]-2-hydroxy-4-methylhexyl] dodecanoate?
[4-[3-(2,3-dihydroxypropoxy)-2-hydroxy-3-methylpentoxy]-2-hydroxy-4-methylhexyl] dodecanoate has a molecular weight of 520.75 g/mol, XLogP of 4.29, 24 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(2,3-dihydroxypropoxy)-2-hydroxy-3-methylpentoxy]-2-hydroxy-4-methylhexyl] dodecanoate is sourced from PubChem (CID 155262855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).