5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 1-O-hexyl pentanedioate

C18H32O6 — CID 91705315

IUPAC5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 1-O-hexyl pentanedioate
SMILESCCCCCCOC(=O)CCCC(=O)OCC1(CC)COCOC1
InChIInChI=1S/C18H32O6/c1-3-5-6-7-11-23-16(19)9-8-10-17(20)24-14-18(4-2)12-21-15-22-13-18/h3-15H2,1-2H3
InChIKeyFPKXULPVFFEXGH-UHFFFAOYSA-N
MW344.45 g/mol
LogP3.22
Rot. Bonds12

About 5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 1-O-hexyl pentanedioate

5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 1-O-hexyl pentanedioate (PubChem CID 91705315) has the molecular formula C18H32O6 and a molecular weight of 344.45 g/mol. Its IUPAC name is 5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 1-O-hexyl pentanedioate.

Molecular Properties

Compound Name5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 1-O-hexyl pentanedioate
PubChem CID91705315
Molecular FormulaC18H32O6
Molecular Weight344.45 g/mol
Exact Mass344.22
IUPAC Name5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 1-O-hexyl pentanedioate
SMILESCCCCCCOC(=O)CCCC(=O)OCC1(CC)COCOC1
InChIInChI=1S/C18H32O6/c1-3-5-6-7-11-23-16(19)9-8-10-17(20)24-14-18(4-2)12-21-15-22-13-18/h3-15H2,1-2H3
InChIKeyFPKXULPVFFEXGH-UHFFFAOYSA-N
XLogP3.22
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 1-O-hexyl pentanedioate?
The IUPAC name of 5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 1-O-hexyl pentanedioate (CID 91705315) is 5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 1-O-hexyl pentanedioate.
What is the SMILES notation for 5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 1-O-hexyl pentanedioate?
The canonical SMILES for 5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 1-O-hexyl pentanedioate is CCCCCCOC(=O)CCCC(=O)OCC1(CC)COCOC1.
What is the InChIKey of 5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 1-O-hexyl pentanedioate?
The InChIKey is FPKXULPVFFEXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O6/c1-3-5-6-7-11-23-16(19)9-8-10-17(20)24-14-18(4-2)12-21-15-22-13-18/h3-15H2,1-2H3.
What are the key properties of 5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 1-O-hexyl pentanedioate?
5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 1-O-hexyl pentanedioate has a molecular weight of 344.45 g/mol, XLogP of 3.22, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 1-O-hexyl pentanedioate is sourced from PubChem (CID 91705315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).