(2-hexyl-2-methyl-1,3-dioxan-5-yl) 4-methyloctanoate

C20H38O4 — CID 58004865

IUPAC(2-hexyl-2-methyl-1,3-dioxan-5-yl) 4-methyloctanoate
SMILESCCCCCCC1(C)OCC(OC(=O)CCC(C)CCCC)CO1
InChIInChI=1S/C20H38O4/c1-5-7-9-10-14-20(4)22-15-18(16-23-20)24-19(21)13-12-17(3)11-8-6-2/h17-18H,5-16H2,1-4H3
InChIKeyYEXKPUUKZNNRPK-UHFFFAOYSA-N
MW342.52 g/mol
LogP5.24
Rot. Bonds12

About (2-hexyl-2-methyl-1,3-dioxan-5-yl) 4-methyloctanoate

(2-hexyl-2-methyl-1,3-dioxan-5-yl) 4-methyloctanoate (PubChem CID 58004865) has the molecular formula C20H38O4 and a molecular weight of 342.52 g/mol. Its IUPAC name is (2-hexyl-2-methyl-1,3-dioxan-5-yl) 4-methyloctanoate.

Molecular Properties

Compound Name(2-hexyl-2-methyl-1,3-dioxan-5-yl) 4-methyloctanoate
PubChem CID58004865
Molecular FormulaC20H38O4
Molecular Weight342.52 g/mol
Exact Mass342.28
IUPAC Name(2-hexyl-2-methyl-1,3-dioxan-5-yl) 4-methyloctanoate
SMILESCCCCCCC1(C)OCC(OC(=O)CCC(C)CCCC)CO1
InChIInChI=1S/C20H38O4/c1-5-7-9-10-14-20(4)22-15-18(16-23-20)24-19(21)13-12-17(3)11-8-6-2/h17-18H,5-16H2,1-4H3
InChIKeyYEXKPUUKZNNRPK-UHFFFAOYSA-N
XLogP5.24
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.52
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (2-hexyl-2-methyl-1,3-dioxan-5-yl) 4-methyloctanoate?
The IUPAC name of (2-hexyl-2-methyl-1,3-dioxan-5-yl) 4-methyloctanoate (CID 58004865) is (2-hexyl-2-methyl-1,3-dioxan-5-yl) 4-methyloctanoate.
What is the SMILES notation for (2-hexyl-2-methyl-1,3-dioxan-5-yl) 4-methyloctanoate?
The canonical SMILES for (2-hexyl-2-methyl-1,3-dioxan-5-yl) 4-methyloctanoate is CCCCCCC1(C)OCC(OC(=O)CCC(C)CCCC)CO1.
What is the InChIKey of (2-hexyl-2-methyl-1,3-dioxan-5-yl) 4-methyloctanoate?
The InChIKey is YEXKPUUKZNNRPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O4/c1-5-7-9-10-14-20(4)22-15-18(16-23-20)24-19(21)13-12-17(3)11-8-6-2/h17-18H,5-16H2,1-4H3.
What are the key properties of (2-hexyl-2-methyl-1,3-dioxan-5-yl) 4-methyloctanoate?
(2-hexyl-2-methyl-1,3-dioxan-5-yl) 4-methyloctanoate has a molecular weight of 342.52 g/mol, XLogP of 5.24, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hexyl-2-methyl-1,3-dioxan-5-yl) 4-methyloctanoate is sourced from PubChem (CID 58004865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).