5-O-(naphthalen-2-ylmethyl) 1-O-nonyl pentanedioate

C25H34O4 — CID 91707978

IUPAC5-O-(naphthalen-2-ylmethyl) 1-O-nonyl pentanedioate
SMILESCCCCCCCCCOC(=O)CCCC(=O)OCc1ccc2ccccc2c1
InChIInChI=1S/C25H34O4/c1-2-3-4-5-6-7-10-18-28-24(26)14-11-15-25(27)29-20-21-16-17-22-12-8-9-13-23(22)19-21/h8-9,12-13,16-17,19H,2-7,10-11,14-15,18,20H2,1H3
InChIKeyLQMJJPDIZLCYLG-UHFFFAOYSA-N
MW398.54 g/mol
LogP6.35
Rot. Bonds14

About 5-O-(naphthalen-2-ylmethyl) 1-O-nonyl pentanedioate

5-O-(naphthalen-2-ylmethyl) 1-O-nonyl pentanedioate (PubChem CID 91707978) has the molecular formula C25H34O4 and a molecular weight of 398.54 g/mol. Its IUPAC name is 5-O-(naphthalen-2-ylmethyl) 1-O-nonyl pentanedioate.

Molecular Properties

Compound Name5-O-(naphthalen-2-ylmethyl) 1-O-nonyl pentanedioate
PubChem CID91707978
Molecular FormulaC25H34O4
Molecular Weight398.54 g/mol
Exact Mass398.25
IUPAC Name5-O-(naphthalen-2-ylmethyl) 1-O-nonyl pentanedioate
SMILESCCCCCCCCCOC(=O)CCCC(=O)OCc1ccc2ccccc2c1
InChIInChI=1S/C25H34O4/c1-2-3-4-5-6-7-10-18-28-24(26)14-11-15-25(27)29-20-21-16-17-22-12-8-9-13-23(22)19-21/h8-9,12-13,16-17,19H,2-7,10-11,14-15,18,20H2,1H3
InChIKeyLQMJJPDIZLCYLG-UHFFFAOYSA-N
XLogP6.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.54
LogP ≤ 56.35
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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Related Compounds

1-O-(8-chlorooctyl) 5-O-(naphthalen-2-ylmethyl) pentanedioate
CID 91717152
1-O-(naphthalen-2-ylmethyl) 5-O-oct-1-en-3-yl pentanedioate
CID 91717323
7-O-naphthalen-2-yl 1-O-pentyl heptanedioate
CID 91718857
1-O-hexyl 5-O-[(4-methylphenyl)methyl] pentanedioate
CID 91703811
5-O-[(3-fluorophenyl)methyl] 1-O-undecyl pentanedioate
CID 91707222
1-O-nonyl 10-O-[(4-phenoxyphenyl)methyl] decanedioate
CID 91732980
4-O-benzyl 1-O-octyl butanedioate
CID 528266
5-O-(2-methylpropyl) 1-O-(naphthalen-2-ylmethyl) pentanedioate
CID 91717144
5-O-[(3-bromophenyl)methyl] 1-O-pentyl pentanedioate
CID 91708476
4-naphthalen-2-ylbutyl nonyl carbonate
CID 102088379
5-O-[(4-bromophenyl)methyl] 1-O-pentyl pentanedioate
CID 91708472
10-O-[(4-methylphenyl)methyl] 1-O-pentyl decanedioate
CID 91703763

Frequently Asked Questions

What is the IUPAC name of 5-O-(naphthalen-2-ylmethyl) 1-O-nonyl pentanedioate?
The IUPAC name of 5-O-(naphthalen-2-ylmethyl) 1-O-nonyl pentanedioate (CID 91707978) is 5-O-(naphthalen-2-ylmethyl) 1-O-nonyl pentanedioate.
What is the SMILES notation for 5-O-(naphthalen-2-ylmethyl) 1-O-nonyl pentanedioate?
The canonical SMILES for 5-O-(naphthalen-2-ylmethyl) 1-O-nonyl pentanedioate is CCCCCCCCCOC(=O)CCCC(=O)OCc1ccc2ccccc2c1.
What is the InChIKey of 5-O-(naphthalen-2-ylmethyl) 1-O-nonyl pentanedioate?
The InChIKey is LQMJJPDIZLCYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O4/c1-2-3-4-5-6-7-10-18-28-24(26)14-11-15-25(27)29-20-21-16-17-22-12-8-9-13-23(22)19-21/h8-9,12-13,16-17,19H,2-7,10-11,14-15,18,20H2,1H3.
What are the key properties of 5-O-(naphthalen-2-ylmethyl) 1-O-nonyl pentanedioate?
5-O-(naphthalen-2-ylmethyl) 1-O-nonyl pentanedioate has a molecular weight of 398.54 g/mol, XLogP of 6.35, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(naphthalen-2-ylmethyl) 1-O-nonyl pentanedioate is sourced from PubChem (CID 91707978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).