3-[5-(3,5-dihydroxydecanoyloxy)-3-hydroxydecanoyl]oxy-5-hydroxydecanoic acid

C30H56O10 — CID 45359175

IUPAC3-[5-(3,5-dihydroxydecanoyloxy)-3-hydroxydecanoyl]oxy-5-hydroxydecanoic acid
SMILESCCCCCC(O)CC(O)CC(=O)OC(CCCCC)CC(O)CC(=O)OC(CC(=O)O)CC(O)CCCCC
InChIInChI=1S/C30H56O10/c1-4-7-10-13-22(31)16-24(33)19-29(37)39-26(15-12-9-6-3)18-25(34)20-30(38)40-27(21-28(35)36)17-23(32)14-11-8-5-2/h22-27,31-34H,4-21H2,1-3H3,(H,35,36)
InChIKeyXBEDTLDOFCRJHC-UHFFFAOYSA-N
MW576.77 g/mol
LogP4.42
Rot. Bonds26

About 3-[5-(3,5-dihydroxydecanoyloxy)-3-hydroxydecanoyl]oxy-5-hydroxydecanoic acid

3-[5-(3,5-dihydroxydecanoyloxy)-3-hydroxydecanoyl]oxy-5-hydroxydecanoic acid (PubChem CID 45359175) has the molecular formula C30H56O10 and a molecular weight of 576.77 g/mol. Its IUPAC name is 3-[5-(3,5-dihydroxydecanoyloxy)-3-hydroxydecanoyl]oxy-5-hydroxydecanoic acid.

Molecular Properties

Compound Name3-[5-(3,5-dihydroxydecanoyloxy)-3-hydroxydecanoyl]oxy-5-hydroxydecanoic acid
PubChem CID45359175
Molecular FormulaC30H56O10
Molecular Weight576.77 g/mol
Exact Mass576.39
IUPAC Name3-[5-(3,5-dihydroxydecanoyloxy)-3-hydroxydecanoyl]oxy-5-hydroxydecanoic acid
SMILESCCCCCC(O)CC(O)CC(=O)OC(CCCCC)CC(O)CC(=O)OC(CC(=O)O)CC(O)CCCCC
InChIInChI=1S/C30H56O10/c1-4-7-10-13-22(31)16-24(33)19-29(37)39-26(15-12-9-6-3)18-25(34)20-30(38)40-27(21-28(35)36)17-23(32)14-11-8-5-2/h22-27,31-34H,4-21H2,1-3H3,(H,35,36)
InChIKeyXBEDTLDOFCRJHC-UHFFFAOYSA-N
XLogP4.42
TPSA170.82 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds26
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.77
LogP ≤ 54.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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 3-[5-(3,5-dihydroxydecanoyloxy)-3-hydroxydecanoyl]oxy-5-hydroxydecanoic acid?
The IUPAC name of 3-[5-(3,5-dihydroxydecanoyloxy)-3-hydroxydecanoyl]oxy-5-hydroxydecanoic acid (CID 45359175) is 3-[5-(3,5-dihydroxydecanoyloxy)-3-hydroxydecanoyl]oxy-5-hydroxydecanoic acid.
What is the SMILES notation for 3-[5-(3,5-dihydroxydecanoyloxy)-3-hydroxydecanoyl]oxy-5-hydroxydecanoic acid?
The canonical SMILES for 3-[5-(3,5-dihydroxydecanoyloxy)-3-hydroxydecanoyl]oxy-5-hydroxydecanoic acid is CCCCCC(O)CC(O)CC(=O)OC(CCCCC)CC(O)CC(=O)OC(CC(=O)O)CC(O)CCCCC.
What is the InChIKey of 3-[5-(3,5-dihydroxydecanoyloxy)-3-hydroxydecanoyl]oxy-5-hydroxydecanoic acid?
The InChIKey is XBEDTLDOFCRJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H56O10/c1-4-7-10-13-22(31)16-24(33)19-29(37)39-26(15-12-9-6-3)18-25(34)20-30(38)40-27(21-28(35)36)17-23(32)14-11-8-5-2/h22-27,31-34H,4-21H2,1-3H3,(H,35,36).
What are the key properties of 3-[5-(3,5-dihydroxydecanoyloxy)-3-hydroxydecanoyl]oxy-5-hydroxydecanoic acid?
3-[5-(3,5-dihydroxydecanoyloxy)-3-hydroxydecanoyl]oxy-5-hydroxydecanoic acid has a molecular weight of 576.77 g/mol, XLogP of 4.42, 26 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3,5-dihydroxydecanoyloxy)-3-hydroxydecanoyl]oxy-5-hydroxydecanoic acid is sourced from PubChem (CID 45359175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).