10-O-(1,3-benzodioxol-5-ylmethyl) 1-O-hexyl decanedioate

C24H36O6 — CID 91715105

IUPAC10-O-(1,3-benzodioxol-5-ylmethyl) 1-O-hexyl decanedioate
SMILESCCCCCCOC(=O)CCCCCCCCC(=O)OCc1ccc2c(c1)OCO2
InChIInChI=1S/C24H36O6/c1-2-3-4-11-16-27-23(25)12-9-7-5-6-8-10-13-24(26)28-18-20-14-15-21-22(17-20)30-19-29-21/h14-15,17H,2-13,16,18-19H2,1H3
InChIKeyZHYHWBQBWDBUCX-UHFFFAOYSA-N
MW420.55 g/mol
LogP5.70
Rot. Bonds16

About 10-O-(1,3-benzodioxol-5-ylmethyl) 1-O-hexyl decanedioate

10-O-(1,3-benzodioxol-5-ylmethyl) 1-O-hexyl decanedioate (PubChem CID 91715105) has the molecular formula C24H36O6 and a molecular weight of 420.55 g/mol. Its IUPAC name is 10-O-(1,3-benzodioxol-5-ylmethyl) 1-O-hexyl decanedioate.

Molecular Properties

Compound Name10-O-(1,3-benzodioxol-5-ylmethyl) 1-O-hexyl decanedioate
PubChem CID91715105
Molecular FormulaC24H36O6
Molecular Weight420.55 g/mol
Exact Mass420.25
IUPAC Name10-O-(1,3-benzodioxol-5-ylmethyl) 1-O-hexyl decanedioate
SMILESCCCCCCOC(=O)CCCCCCCCC(=O)OCc1ccc2c(c1)OCO2
InChIInChI=1S/C24H36O6/c1-2-3-4-11-16-27-23(25)12-9-7-5-6-8-10-13-24(26)28-18-20-14-15-21-22(17-20)30-19-29-21/h14-15,17H,2-13,16,18-19H2,1H3
InChIKeyZHYHWBQBWDBUCX-UHFFFAOYSA-N
XLogP5.70
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.55
LogP ≤ 55.70
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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Related Compounds

bis(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylmethyl) heptanedioate
CID 102126332
10-O-[(4-methylphenyl)methyl] 1-O-pentyl decanedioate
CID 91703763
1-O-hexyl 5-O-[(4-methylphenyl)methyl] pentanedioate
CID 91703811
1-O-heptyl 10-O-[(3-iodophenyl)methyl] decanedioate
CID 91735237
5-O-(naphthalen-2-ylmethyl) 1-O-nonyl pentanedioate
CID 91707978
1-O-butyl 10-O-[(4-methylphenyl)methyl] decanedioate
CID 91703762
5-O-[(3-fluorophenyl)methyl] 1-O-undecyl pentanedioate
CID 91707222
1-O-nonyl 10-O-[(4-phenoxyphenyl)methyl] decanedioate
CID 91732980
(3,4-dichlorophenyl)methyl docosanoate
CID 90980389
5-O-[(4-bromophenyl)methyl] 1-O-pentyl pentanedioate
CID 91708472
(3,4-dibromophenyl)methyl tetradecanoate
CID 23119739
10-O-[(4-fluoro-3-nitrophenyl)methyl] 1-O-hexyl decanedioate
CID 91721353

Frequently Asked Questions

What is the IUPAC name of 10-O-(1,3-benzodioxol-5-ylmethyl) 1-O-hexyl decanedioate?
The IUPAC name of 10-O-(1,3-benzodioxol-5-ylmethyl) 1-O-hexyl decanedioate (CID 91715105) is 10-O-(1,3-benzodioxol-5-ylmethyl) 1-O-hexyl decanedioate.
What is the SMILES notation for 10-O-(1,3-benzodioxol-5-ylmethyl) 1-O-hexyl decanedioate?
The canonical SMILES for 10-O-(1,3-benzodioxol-5-ylmethyl) 1-O-hexyl decanedioate is CCCCCCOC(=O)CCCCCCCCC(=O)OCc1ccc2c(c1)OCO2.
What is the InChIKey of 10-O-(1,3-benzodioxol-5-ylmethyl) 1-O-hexyl decanedioate?
The InChIKey is ZHYHWBQBWDBUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36O6/c1-2-3-4-11-16-27-23(25)12-9-7-5-6-8-10-13-24(26)28-18-20-14-15-21-22(17-20)30-19-29-21/h14-15,17H,2-13,16,18-19H2,1H3.
What are the key properties of 10-O-(1,3-benzodioxol-5-ylmethyl) 1-O-hexyl decanedioate?
10-O-(1,3-benzodioxol-5-ylmethyl) 1-O-hexyl decanedioate has a molecular weight of 420.55 g/mol, XLogP of 5.70, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-O-(1,3-benzodioxol-5-ylmethyl) 1-O-hexyl decanedioate is sourced from PubChem (CID 91715105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).