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

C20H24O4 — CID 91717144

IUPAC5-O-(2-methylpropyl) 1-O-(naphthalen-2-ylmethyl) pentanedioate
SMILESCC(C)COC(=O)CCCC(=O)OCc1ccc2ccccc2c1
InChIInChI=1S/C20H24O4/c1-15(2)13-23-19(21)8-5-9-20(22)24-14-16-10-11-17-6-3-4-7-18(17)12-16/h3-4,6-7,10-12,15H,5,8-9,13-14H2,1-2H3
InChIKeyXEAJYTJFIKOCBQ-UHFFFAOYSA-N
MW328.41 g/mol
LogP4.25
Rot. Bonds8

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

5-O-(2-methylpropyl) 1-O-(naphthalen-2-ylmethyl) pentanedioate (PubChem CID 91717144) has the molecular formula C20H24O4 and a molecular weight of 328.41 g/mol. Its IUPAC name is 5-O-(2-methylpropyl) 1-O-(naphthalen-2-ylmethyl) pentanedioate.

Molecular Properties

Compound Name5-O-(2-methylpropyl) 1-O-(naphthalen-2-ylmethyl) pentanedioate
PubChem CID91717144
Molecular FormulaC20H24O4
Molecular Weight328.41 g/mol
Exact Mass328.17
IUPAC Name5-O-(2-methylpropyl) 1-O-(naphthalen-2-ylmethyl) pentanedioate
SMILESCC(C)COC(=O)CCCC(=O)OCc1ccc2ccccc2c1
InChIInChI=1S/C20H24O4/c1-15(2)13-23-19(21)8-5-9-20(22)24-14-16-10-11-17-6-3-4-7-18(17)12-16/h3-4,6-7,10-12,15H,5,8-9,13-14H2,1-2H3
InChIKeyXEAJYTJFIKOCBQ-UHFFFAOYSA-N
XLogP4.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

naphthalen-2-ylmethyl 4-methylpentanoate
CID 135060928
4-O-(2,2-dichloroethyl) 1-O-(naphthalen-2-ylmethyl) butanedioate
CID 91717334
5-O-(2-methylpropyl) 1-O-[(3-phenoxyphenyl)methyl] pentanedioate
CID 91728129
5-O-(naphthalen-2-ylmethyl) 1-O-nonyl pentanedioate
CID 91707978
1-O-(2-methylpropyl) 3-O-(naphthalen-2-ylmethyl) 2,2-dimethylpropanedioate
CID 91717272
1-O-(2-methylpropyl) 10-O-naphthalen-2-yl decanedioate
CID 91718888
1-O-(2-methylpropyl) 7-O-naphthalen-2-yl heptanedioate
CID 91718854
1-O-[(4-iodophenyl)methyl] 5-O-(2-methylpropyl) pentanedioate
CID 91709143
1-O-(8-chlorooctyl) 5-O-(naphthalen-2-ylmethyl) pentanedioate
CID 91717152
5-O-hex-4-yn-3-yl 1-O-(naphthalen-2-ylmethyl) pentanedioate
CID 91717290
1-O-(naphthalen-2-ylmethyl) 4-O-pentan-3-yl butanedioate
CID 91717333
1-O-(cyclohexylmethyl) 5-O-(naphthalen-2-ylmethyl) pentanedioate
CID 91717151

Frequently Asked Questions

What is the IUPAC name of 5-O-(2-methylpropyl) 1-O-(naphthalen-2-ylmethyl) pentanedioate?
The IUPAC name of 5-O-(2-methylpropyl) 1-O-(naphthalen-2-ylmethyl) pentanedioate (CID 91717144) is 5-O-(2-methylpropyl) 1-O-(naphthalen-2-ylmethyl) pentanedioate.
What is the SMILES notation for 5-O-(2-methylpropyl) 1-O-(naphthalen-2-ylmethyl) pentanedioate?
The canonical SMILES for 5-O-(2-methylpropyl) 1-O-(naphthalen-2-ylmethyl) pentanedioate is CC(C)COC(=O)CCCC(=O)OCc1ccc2ccccc2c1.
What is the InChIKey of 5-O-(2-methylpropyl) 1-O-(naphthalen-2-ylmethyl) pentanedioate?
The InChIKey is XEAJYTJFIKOCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O4/c1-15(2)13-23-19(21)8-5-9-20(22)24-14-16-10-11-17-6-3-4-7-18(17)12-16/h3-4,6-7,10-12,15H,5,8-9,13-14H2,1-2H3.
What are the key properties of 5-O-(2-methylpropyl) 1-O-(naphthalen-2-ylmethyl) pentanedioate?
5-O-(2-methylpropyl) 1-O-(naphthalen-2-ylmethyl) pentanedioate has a molecular weight of 328.41 g/mol, XLogP of 4.25, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(2-methylpropyl) 1-O-(naphthalen-2-ylmethyl) pentanedioate is sourced from PubChem (CID 91717144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).