5-[8-(16-hydroxyhexadecanoyloxy)octanoyloxy]hexanoic acid

C30H56O7 — CID 118438083

IUPAC5-[8-(16-hydroxyhexadecanoyloxy)octanoyloxy]hexanoic acid
SMILESCC(CCCC(=O)O)OC(=O)CCCCCCCOC(=O)CCCCCCCCCCCCCCCO
InChIInChI=1S/C30H56O7/c1-27(21-20-22-28(32)33)37-30(35)24-17-13-11-15-19-26-36-29(34)23-16-12-9-7-5-3-2-4-6-8-10-14-18-25-31/h27,31H,2-26H2,1H3,(H,32,33)
InChIKeyJEVCXBGDUHIERB-UHFFFAOYSA-N
MW528.77 g/mol
LogP7.51
Rot. Bonds28

About 5-[8-(16-hydroxyhexadecanoyloxy)octanoyloxy]hexanoic acid

5-[8-(16-hydroxyhexadecanoyloxy)octanoyloxy]hexanoic acid (PubChem CID 118438083) has the molecular formula C30H56O7 and a molecular weight of 528.77 g/mol. Its IUPAC name is 5-[8-(16-hydroxyhexadecanoyloxy)octanoyloxy]hexanoic acid.

Molecular Properties

Compound Name5-[8-(16-hydroxyhexadecanoyloxy)octanoyloxy]hexanoic acid
PubChem CID118438083
Molecular FormulaC30H56O7
Molecular Weight528.77 g/mol
Exact Mass528.40
IUPAC Name5-[8-(16-hydroxyhexadecanoyloxy)octanoyloxy]hexanoic acid
SMILESCC(CCCC(=O)O)OC(=O)CCCCCCCOC(=O)CCCCCCCCCCCCCCCO
InChIInChI=1S/C30H56O7/c1-27(21-20-22-28(32)33)37-30(35)24-17-13-11-15-19-26-36-29(34)23-16-12-9-7-5-3-2-4-6-8-10-14-18-25-31/h27,31H,2-26H2,1H3,(H,32,33)
InChIKeyJEVCXBGDUHIERB-UHFFFAOYSA-N
XLogP7.51
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.77
LogP ≤ 57.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(6-hydroxyhexanoyloxy)pentanoic acid
CID 87986375
15-(15-hydroxypentadecanoyloxy)pentadecanoic acid
CID 5204801
6-[6-[6-[6-[6-[6-[6-[6-[6-(6-hydroxyhexanoyloxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoic acid
CID 88979293
8-(7-hydroxyheptoxy)-8-oxooctanoic acid
CID 162853093
7-(7-hydroxyheptanoyloxy)heptanoic acid
CID 90997926
10-(14-hydroxytetradecoxy)-10-oxodecanoic acid;hydrate
CID 155272403
5-(22-hydroxydocosoxy)-5-oxopentanoic acid
CID 102355782
bis(6-hydroxyhexan-2-yl) hexanedioate
CID 57127239
6-O-heptan-2-yl 1-O-undecyl hexanedioate
CID 87947854
5-nonanoyloxyhexyl nonanoate
CID 87588182
1-O-dodecyl 6-O-hexan-2-yl hexanedioate
CID 91714154
6-O-octan-2-yl 1-O-tetradecyl hexanedioate
CID 91714170

Frequently Asked Questions

What is the IUPAC name of 5-[8-(16-hydroxyhexadecanoyloxy)octanoyloxy]hexanoic acid?
The IUPAC name of 5-[8-(16-hydroxyhexadecanoyloxy)octanoyloxy]hexanoic acid (CID 118438083) is 5-[8-(16-hydroxyhexadecanoyloxy)octanoyloxy]hexanoic acid.
What is the SMILES notation for 5-[8-(16-hydroxyhexadecanoyloxy)octanoyloxy]hexanoic acid?
The canonical SMILES for 5-[8-(16-hydroxyhexadecanoyloxy)octanoyloxy]hexanoic acid is CC(CCCC(=O)O)OC(=O)CCCCCCCOC(=O)CCCCCCCCCCCCCCCO.
What is the InChIKey of 5-[8-(16-hydroxyhexadecanoyloxy)octanoyloxy]hexanoic acid?
The InChIKey is JEVCXBGDUHIERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H56O7/c1-27(21-20-22-28(32)33)37-30(35)24-17-13-11-15-19-26-36-29(34)23-16-12-9-7-5-3-2-4-6-8-10-14-18-25-31/h27,31H,2-26H2,1H3,(H,32,33).
What are the key properties of 5-[8-(16-hydroxyhexadecanoyloxy)octanoyloxy]hexanoic acid?
5-[8-(16-hydroxyhexadecanoyloxy)octanoyloxy]hexanoic acid has a molecular weight of 528.77 g/mol, XLogP of 7.51, 28 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-(16-hydroxyhexadecanoyloxy)octanoyloxy]hexanoic acid is sourced from PubChem (CID 118438083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).