10-(5,5-diethyl-10-hydroxydecoxy)-6,6-diethyldecanoic acid

C28H56O4 — CID 22606693

IUPAC10-(5,5-diethyl-10-hydroxydecoxy)-6,6-diethyldecanoic acid
SMILESCCC(CC)(CCCCCO)CCCCOCCCCC(CC)(CC)CCCCC(=O)O
InChIInChI=1S/C28H56O4/c1-5-27(6-2,19-11-9-15-23-29)21-13-16-24-32-25-17-14-22-28(7-3,8-4)20-12-10-18-26(30)31/h29H,5-25H2,1-4H3,(H,30,31)
InChIKeyXDCQMOZHNALYEP-UHFFFAOYSA-N
MW456.75 g/mol
LogP8.15
Rot. Bonds24

About 10-(5,5-diethyl-10-hydroxydecoxy)-6,6-diethyldecanoic acid

10-(5,5-diethyl-10-hydroxydecoxy)-6,6-diethyldecanoic acid (PubChem CID 22606693) has the molecular formula C28H56O4 and a molecular weight of 456.75 g/mol. Its IUPAC name is 10-(5,5-diethyl-10-hydroxydecoxy)-6,6-diethyldecanoic acid.

Molecular Properties

Compound Name10-(5,5-diethyl-10-hydroxydecoxy)-6,6-diethyldecanoic acid
PubChem CID22606693
Molecular FormulaC28H56O4
Molecular Weight456.75 g/mol
Exact Mass456.42
IUPAC Name10-(5,5-diethyl-10-hydroxydecoxy)-6,6-diethyldecanoic acid
SMILESCCC(CC)(CCCCCO)CCCCOCCCCC(CC)(CC)CCCCC(=O)O
InChIInChI=1S/C28H56O4/c1-5-27(6-2,19-11-9-15-23-29)21-13-16-24-32-25-17-14-22-28(7-3,8-4)20-12-10-18-26(30)31/h29H,5-25H2,1-4H3,(H,30,31)
InChIKeyXDCQMOZHNALYEP-UHFFFAOYSA-N
XLogP8.15
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.75
LogP ≤ 58.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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2-ethyl-2-(hydroxymethyl)propane-1,3-diol;nonanedioic acid
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[7-(5,5-diethyl-9-hydroxynonoxy)-3-ethylheptan-3-yl]oxy-methylphosphinic acid
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10-hydroxydecanoic acid
CID 138734563
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CID 158382459

Frequently Asked Questions

What is the IUPAC name of 10-(5,5-diethyl-10-hydroxydecoxy)-6,6-diethyldecanoic acid?
The IUPAC name of 10-(5,5-diethyl-10-hydroxydecoxy)-6,6-diethyldecanoic acid (CID 22606693) is 10-(5,5-diethyl-10-hydroxydecoxy)-6,6-diethyldecanoic acid.
What is the SMILES notation for 10-(5,5-diethyl-10-hydroxydecoxy)-6,6-diethyldecanoic acid?
The canonical SMILES for 10-(5,5-diethyl-10-hydroxydecoxy)-6,6-diethyldecanoic acid is CCC(CC)(CCCCCO)CCCCOCCCCC(CC)(CC)CCCCC(=O)O.
What is the InChIKey of 10-(5,5-diethyl-10-hydroxydecoxy)-6,6-diethyldecanoic acid?
The InChIKey is XDCQMOZHNALYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56O4/c1-5-27(6-2,19-11-9-15-23-29)21-13-16-24-32-25-17-14-22-28(7-3,8-4)20-12-10-18-26(30)31/h29H,5-25H2,1-4H3,(H,30,31).
What are the key properties of 10-(5,5-diethyl-10-hydroxydecoxy)-6,6-diethyldecanoic acid?
10-(5,5-diethyl-10-hydroxydecoxy)-6,6-diethyldecanoic acid has a molecular weight of 456.75 g/mol, XLogP of 8.15, 24 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(5,5-diethyl-10-hydroxydecoxy)-6,6-diethyldecanoic acid is sourced from PubChem (CID 22606693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).