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

C17H30O6 — CID 91708804

IUPAC5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 1-O-pentyl pentanedioate
SMILESCCCCCOC(=O)CCCC(=O)OCC1(CC)COCOC1
InChIInChI=1S/C17H30O6/c1-3-5-6-10-22-15(18)8-7-9-16(19)23-13-17(4-2)11-20-14-21-12-17/h3-14H2,1-2H3
InChIKeyHYEZVHTUTDLECT-UHFFFAOYSA-N
MW330.42 g/mol
LogP2.83
Rot. Bonds11

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

5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 1-O-pentyl pentanedioate (PubChem CID 91708804) has the molecular formula C17H30O6 and a molecular weight of 330.42 g/mol. Its IUPAC name is 5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 1-O-pentyl pentanedioate.

Molecular Properties

Compound Name5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 1-O-pentyl pentanedioate
PubChem CID91708804
Molecular FormulaC17H30O6
Molecular Weight330.42 g/mol
Exact Mass330.20
IUPAC Name5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 1-O-pentyl pentanedioate
SMILESCCCCCOC(=O)CCCC(=O)OCC1(CC)COCOC1
InChIInChI=1S/C17H30O6/c1-3-5-6-10-22-15(18)8-7-9-16(19)23-13-17(4-2)11-20-14-21-12-17/h3-14H2,1-2H3
InChIKeyHYEZVHTUTDLECT-UHFFFAOYSA-N
XLogP2.83
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 52.83
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-pentyl pentanedioate?
The IUPAC name of 5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 1-O-pentyl pentanedioate (CID 91708804) is 5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 1-O-pentyl pentanedioate.
What is the SMILES notation for 5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 1-O-pentyl pentanedioate?
The canonical SMILES for 5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 1-O-pentyl pentanedioate is CCCCCOC(=O)CCCC(=O)OCC1(CC)COCOC1.
What is the InChIKey of 5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 1-O-pentyl pentanedioate?
The InChIKey is HYEZVHTUTDLECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O6/c1-3-5-6-10-22-15(18)8-7-9-16(19)23-13-17(4-2)11-20-14-21-12-17/h3-14H2,1-2H3.
What are the key properties of 5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 1-O-pentyl pentanedioate?
5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 1-O-pentyl pentanedioate has a molecular weight of 330.42 g/mol, XLogP of 2.83, 11 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-pentyl pentanedioate is sourced from PubChem (CID 91708804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).