4-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 1-O-heptyl benzene-1,4-dicarboxylate

C22H32O6 — CID 91738484

IUPAC4-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 1-O-heptyl benzene-1,4-dicarboxylate
SMILESCCCCCCCOC(=O)c1ccc(C(=O)OCC2(CC)COCOC2)cc1
InChIInChI=1S/C22H32O6/c1-3-5-6-7-8-13-27-20(23)18-9-11-19(12-10-18)21(24)28-16-22(4-2)14-25-17-26-15-22/h9-12H,3-8,13-17H2,1-2H3
InChIKeyWLRBETZOGMQBGE-UHFFFAOYSA-N
MW392.49 g/mol
LogP4.37
Rot. Bonds11

About 4-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 1-O-heptyl benzene-1,4-dicarboxylate

4-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 1-O-heptyl benzene-1,4-dicarboxylate (PubChem CID 91738484) has the molecular formula C22H32O6 and a molecular weight of 392.49 g/mol. Its IUPAC name is 4-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 1-O-heptyl benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 1-O-heptyl benzene-1,4-dicarboxylate
PubChem CID91738484
Molecular FormulaC22H32O6
Molecular Weight392.49 g/mol
Exact Mass392.22
IUPAC Name4-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 1-O-heptyl benzene-1,4-dicarboxylate
SMILESCCCCCCCOC(=O)c1ccc(C(=O)OCC2(CC)COCOC2)cc1
InChIInChI=1S/C22H32O6/c1-3-5-6-7-8-13-27-20(23)18-9-11-19(12-10-18)21(24)28-16-22(4-2)14-25-17-26-15-22/h9-12H,3-8,13-17H2,1-2H3
InChIKeyWLRBETZOGMQBGE-UHFFFAOYSA-N
XLogP4.37
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 1-O-heptyl benzene-1,4-dicarboxylate with MolForge

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Related Compounds

1-O-butyl 4-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] benzene-1,4-dicarboxylate
CID 91733742
1-O-dodecyl 5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] pentanedioate
CID 91708141
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087
icosyl 4-methoxybenzoate
CID 71438594
pentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate
CID 161210354
triacontyl 4-methylbenzoate
CID 151561667
tetradecyl 4-aminobenzoate
CID 66970570
(5-ethyl-1,3-dioxan-5-yl)methyl pentanoate
CID 130343670
dodecyl 4-[2-[4-[4-[2-(4-dodecoxycarbonylphenyl)-2-oxoacetyl]benzoyl]oxycarbonylphenyl]-2-oxoacetyl]benzoate
CID 57191655
butane;docosyl 4-hydroxybenzoate
CID 175271638

Frequently Asked Questions

What is the IUPAC name of 4-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 1-O-heptyl benzene-1,4-dicarboxylate?
The IUPAC name of 4-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 1-O-heptyl benzene-1,4-dicarboxylate (CID 91738484) is 4-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 1-O-heptyl benzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 1-O-heptyl benzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 1-O-heptyl benzene-1,4-dicarboxylate is CCCCCCCOC(=O)c1ccc(C(=O)OCC2(CC)COCOC2)cc1.
What is the InChIKey of 4-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 1-O-heptyl benzene-1,4-dicarboxylate?
The InChIKey is WLRBETZOGMQBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O6/c1-3-5-6-7-8-13-27-20(23)18-9-11-19(12-10-18)21(24)28-16-22(4-2)14-25-17-26-15-22/h9-12H,3-8,13-17H2,1-2H3.
What are the key properties of 4-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 1-O-heptyl benzene-1,4-dicarboxylate?
4-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 1-O-heptyl benzene-1,4-dicarboxylate has a molecular weight of 392.49 g/mol, XLogP of 4.37, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 1-O-heptyl benzene-1,4-dicarboxylate is sourced from PubChem (CID 91738484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).