5-O-(5-methoxy-3-phenylpentyl) 1-O-propyl pentanedioate

C20H30O5 — CID 91718800

IUPAC5-O-(5-methoxy-3-phenylpentyl) 1-O-propyl pentanedioate
SMILESCCCOC(=O)CCCC(=O)OCCC(CCOC)c1ccccc1
InChIInChI=1S/C20H30O5/c1-3-14-24-19(21)10-7-11-20(22)25-16-13-18(12-15-23-2)17-8-5-4-6-9-17/h4-6,8-9,18H,3,7,10-16H2,1-2H3
InChIKeyJYMZUZJYEGZSOJ-UHFFFAOYSA-N
MW350.46 g/mol
LogP3.86
Rot. Bonds13

About 5-O-(5-methoxy-3-phenylpentyl) 1-O-propyl pentanedioate

5-O-(5-methoxy-3-phenylpentyl) 1-O-propyl pentanedioate (PubChem CID 91718800) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is 5-O-(5-methoxy-3-phenylpentyl) 1-O-propyl pentanedioate.

Molecular Properties

Compound Name5-O-(5-methoxy-3-phenylpentyl) 1-O-propyl pentanedioate
PubChem CID91718800
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name5-O-(5-methoxy-3-phenylpentyl) 1-O-propyl pentanedioate
SMILESCCCOC(=O)CCCC(=O)OCCC(CCOC)c1ccccc1
InChIInChI=1S/C20H30O5/c1-3-14-24-19(21)10-7-11-20(22)25-16-13-18(12-15-23-2)17-8-5-4-6-9-17/h4-6,8-9,18H,3,7,10-16H2,1-2H3
InChIKeyJYMZUZJYEGZSOJ-UHFFFAOYSA-N
XLogP3.86
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-O-(5-methoxy-3-phenylpentyl) 1-O-propyl pentanedioate?
The IUPAC name of 5-O-(5-methoxy-3-phenylpentyl) 1-O-propyl pentanedioate (CID 91718800) is 5-O-(5-methoxy-3-phenylpentyl) 1-O-propyl pentanedioate.
What is the SMILES notation for 5-O-(5-methoxy-3-phenylpentyl) 1-O-propyl pentanedioate?
The canonical SMILES for 5-O-(5-methoxy-3-phenylpentyl) 1-O-propyl pentanedioate is CCCOC(=O)CCCC(=O)OCCC(CCOC)c1ccccc1.
What is the InChIKey of 5-O-(5-methoxy-3-phenylpentyl) 1-O-propyl pentanedioate?
The InChIKey is JYMZUZJYEGZSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O5/c1-3-14-24-19(21)10-7-11-20(22)25-16-13-18(12-15-23-2)17-8-5-4-6-9-17/h4-6,8-9,18H,3,7,10-16H2,1-2H3.
What are the key properties of 5-O-(5-methoxy-3-phenylpentyl) 1-O-propyl pentanedioate?
5-O-(5-methoxy-3-phenylpentyl) 1-O-propyl pentanedioate has a molecular weight of 350.46 g/mol, XLogP of 3.86, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(5-methoxy-3-phenylpentyl) 1-O-propyl pentanedioate is sourced from PubChem (CID 91718800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).