10-(16-methylheptadecoxy)-10-oxodecanoic acid

C28H54O4 — CID 23088298

IUPAC10-(16-methylheptadecoxy)-10-oxodecanoic acid
SMILESCC(C)CCCCCCCCCCCCCCCOC(=O)CCCCCCCCC(=O)O
InChIInChI=1S/C28H54O4/c1-26(2)22-18-14-10-8-6-4-3-5-7-9-13-17-21-25-32-28(31)24-20-16-12-11-15-19-23-27(29)30/h26H,3-25H2,1-2H3,(H,29,30)
InChIKeyNUHMQHLCUWSBCS-UHFFFAOYSA-N
MW454.74 g/mol
LogP8.85
Rot. Bonds25

About 10-(16-methylheptadecoxy)-10-oxodecanoic acid

10-(16-methylheptadecoxy)-10-oxodecanoic acid (PubChem CID 23088298) has the molecular formula C28H54O4 and a molecular weight of 454.74 g/mol. Its IUPAC name is 10-(16-methylheptadecoxy)-10-oxodecanoic acid.

Molecular Properties

Compound Name10-(16-methylheptadecoxy)-10-oxodecanoic acid
PubChem CID23088298
Molecular FormulaC28H54O4
Molecular Weight454.74 g/mol
Exact Mass454.40
IUPAC Name10-(16-methylheptadecoxy)-10-oxodecanoic acid
SMILESCC(C)CCCCCCCCCCCCCCCOC(=O)CCCCCCCCC(=O)O
InChIInChI=1S/C28H54O4/c1-26(2)22-18-14-10-8-6-4-3-5-7-9-13-17-21-25-32-28(31)24-20-16-12-11-15-19-23-27(29)30/h26H,3-25H2,1-2H3,(H,29,30)
InChIKeyNUHMQHLCUWSBCS-UHFFFAOYSA-N
XLogP8.85
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.74
LogP ≤ 58.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 10-(16-methylheptadecoxy)-10-oxodecanoic acid?
The IUPAC name of 10-(16-methylheptadecoxy)-10-oxodecanoic acid (CID 23088298) is 10-(16-methylheptadecoxy)-10-oxodecanoic acid.
What is the SMILES notation for 10-(16-methylheptadecoxy)-10-oxodecanoic acid?
The canonical SMILES for 10-(16-methylheptadecoxy)-10-oxodecanoic acid is CC(C)CCCCCCCCCCCCCCCOC(=O)CCCCCCCCC(=O)O.
What is the InChIKey of 10-(16-methylheptadecoxy)-10-oxodecanoic acid?
The InChIKey is NUHMQHLCUWSBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54O4/c1-26(2)22-18-14-10-8-6-4-3-5-7-9-13-17-21-25-32-28(31)24-20-16-12-11-15-19-23-27(29)30/h26H,3-25H2,1-2H3,(H,29,30).
What are the key properties of 10-(16-methylheptadecoxy)-10-oxodecanoic acid?
10-(16-methylheptadecoxy)-10-oxodecanoic acid has a molecular weight of 454.74 g/mol, XLogP of 8.85, 25 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(16-methylheptadecoxy)-10-oxodecanoic acid is sourced from PubChem (CID 23088298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).