4-methyl-8-(2-methyl-6-tricosyl-1,3-dioxan-4-yl)octan-3-one

C37H72O3 — CID 546642

IUPAC4-methyl-8-(2-methyl-6-tricosyl-1,3-dioxan-4-yl)octan-3-one
SMILESCCCCCCCCCCCCCCCCCCCCCCCC1CC(CCCCC(C)C(=O)CC)OC(C)O1
InChIInChI=1S/C37H72O3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-30-35-32-36(40-34(4)39-35)31-28-27-29-33(3)37(38)6-2/h33-36H,5-32H2,1-4H3
InChIKeyNDBCLBUHLWBJTC-UHFFFAOYSA-N
MW564.98 g/mol
LogP12.28
Rot. Bonds29

About 4-methyl-8-(2-methyl-6-tricosyl-1,3-dioxan-4-yl)octan-3-one

4-methyl-8-(2-methyl-6-tricosyl-1,3-dioxan-4-yl)octan-3-one (PubChem CID 546642) has the molecular formula C37H72O3 and a molecular weight of 564.98 g/mol. Its IUPAC name is 4-methyl-8-(2-methyl-6-tricosyl-1,3-dioxan-4-yl)octan-3-one.

Molecular Properties

Compound Name4-methyl-8-(2-methyl-6-tricosyl-1,3-dioxan-4-yl)octan-3-one
PubChem CID546642
Molecular FormulaC37H72O3
Molecular Weight564.98 g/mol
Exact Mass564.55
IUPAC Name4-methyl-8-(2-methyl-6-tricosyl-1,3-dioxan-4-yl)octan-3-one
SMILESCCCCCCCCCCCCCCCCCCCCCCCC1CC(CCCCC(C)C(=O)CC)OC(C)O1
InChIInChI=1S/C37H72O3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-30-35-32-36(40-34(4)39-35)31-28-27-29-33(3)37(38)6-2/h33-36H,5-32H2,1-4H3
InChIKeyNDBCLBUHLWBJTC-UHFFFAOYSA-N
XLogP12.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds29
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.98
LogP ≤ 512.28
H-Bond Donors ≤ 50
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 4-methyl-8-(2-methyl-6-tricosyl-1,3-dioxan-4-yl)octan-3-one?
The IUPAC name of 4-methyl-8-(2-methyl-6-tricosyl-1,3-dioxan-4-yl)octan-3-one (CID 546642) is 4-methyl-8-(2-methyl-6-tricosyl-1,3-dioxan-4-yl)octan-3-one.
What is the SMILES notation for 4-methyl-8-(2-methyl-6-tricosyl-1,3-dioxan-4-yl)octan-3-one?
The canonical SMILES for 4-methyl-8-(2-methyl-6-tricosyl-1,3-dioxan-4-yl)octan-3-one is CCCCCCCCCCCCCCCCCCCCCCCC1CC(CCCCC(C)C(=O)CC)OC(C)O1.
What is the InChIKey of 4-methyl-8-(2-methyl-6-tricosyl-1,3-dioxan-4-yl)octan-3-one?
The InChIKey is NDBCLBUHLWBJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H72O3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-30-35-32-36(40-34(4)39-35)31-28-27-29-33(3)37(38)6-2/h33-36H,5-32H2,1-4H3.
What are the key properties of 4-methyl-8-(2-methyl-6-tricosyl-1,3-dioxan-4-yl)octan-3-one?
4-methyl-8-(2-methyl-6-tricosyl-1,3-dioxan-4-yl)octan-3-one has a molecular weight of 564.98 g/mol, XLogP of 12.28, 29 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-8-(2-methyl-6-tricosyl-1,3-dioxan-4-yl)octan-3-one is sourced from PubChem (CID 546642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).