1-O-(5-methoxy-3-phenylpentyl) 5-O-(2-methylpropyl) pentanedioate

C21H32O5 — CID 91718809

IUPAC1-O-(5-methoxy-3-phenylpentyl) 5-O-(2-methylpropyl) pentanedioate
SMILESCOCCC(CCOC(=O)CCCC(=O)OCC(C)C)c1ccccc1
InChIInChI=1S/C21H32O5/c1-17(2)16-26-21(23)11-7-10-20(22)25-15-13-19(12-14-24-3)18-8-5-4-6-9-18/h4-6,8-9,17,19H,7,10-16H2,1-3H3
InChIKeyBIHRAWDWJULMGB-UHFFFAOYSA-N
MW364.48 g/mol
LogP4.11
Rot. Bonds13

About 1-O-(5-methoxy-3-phenylpentyl) 5-O-(2-methylpropyl) pentanedioate

1-O-(5-methoxy-3-phenylpentyl) 5-O-(2-methylpropyl) pentanedioate (PubChem CID 91718809) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is 1-O-(5-methoxy-3-phenylpentyl) 5-O-(2-methylpropyl) pentanedioate.

Molecular Properties

Compound Name1-O-(5-methoxy-3-phenylpentyl) 5-O-(2-methylpropyl) pentanedioate
PubChem CID91718809
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Name1-O-(5-methoxy-3-phenylpentyl) 5-O-(2-methylpropyl) pentanedioate
SMILESCOCCC(CCOC(=O)CCCC(=O)OCC(C)C)c1ccccc1
InChIInChI=1S/C21H32O5/c1-17(2)16-26-21(23)11-7-10-20(22)25-15-13-19(12-14-24-3)18-8-5-4-6-9-18/h4-6,8-9,17,19H,7,10-16H2,1-3H3
InChIKeyBIHRAWDWJULMGB-UHFFFAOYSA-N
XLogP4.11
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-O-heptyl 5-O-(5-methoxy-3-phenylpentyl) pentanedioate
CID 91718732
1-O-butyl 4-O-(5-methoxy-3-phenylpentyl) butanedioate
CID 91718798
2-methylpropyl 4-hydroxy-4-phenylbutanoate
CID 67925302
2-methylpropyl 5-methoxypentanoate
CID 134561762
2-methylpropyl (3R)-4-amino-3-phenylbutanoate
CID 2057331
10-O-(4-methoxy-2-methylbutyl) 1-O-(2-methylpropyl) decanedioate
CID 91702818
3-phenylbutyl pentanoate
CID 101292557
2-phenylpentyl pentanoate
CID 101292559
5-O-(2-fluorophenyl) 1-O-(5-methoxy-3-methylpentyl) pentanedioate
CID 91705604
2-phenylbutyl pentanoate
CID 101292556
(4-methoxy-2-methylbutyl) 3-phenylpropanoate
CID 91702047
butyl 5-phenylheptanoate
CID 175289062

Frequently Asked Questions

What is the IUPAC name of 1-O-(5-methoxy-3-phenylpentyl) 5-O-(2-methylpropyl) pentanedioate?
The IUPAC name of 1-O-(5-methoxy-3-phenylpentyl) 5-O-(2-methylpropyl) pentanedioate (CID 91718809) is 1-O-(5-methoxy-3-phenylpentyl) 5-O-(2-methylpropyl) pentanedioate.
What is the SMILES notation for 1-O-(5-methoxy-3-phenylpentyl) 5-O-(2-methylpropyl) pentanedioate?
The canonical SMILES for 1-O-(5-methoxy-3-phenylpentyl) 5-O-(2-methylpropyl) pentanedioate is COCCC(CCOC(=O)CCCC(=O)OCC(C)C)c1ccccc1.
What is the InChIKey of 1-O-(5-methoxy-3-phenylpentyl) 5-O-(2-methylpropyl) pentanedioate?
The InChIKey is BIHRAWDWJULMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O5/c1-17(2)16-26-21(23)11-7-10-20(22)25-15-13-19(12-14-24-3)18-8-5-4-6-9-18/h4-6,8-9,17,19H,7,10-16H2,1-3H3.
What are the key properties of 1-O-(5-methoxy-3-phenylpentyl) 5-O-(2-methylpropyl) pentanedioate?
1-O-(5-methoxy-3-phenylpentyl) 5-O-(2-methylpropyl) pentanedioate has a molecular weight of 364.48 g/mol, XLogP of 4.11, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(5-methoxy-3-phenylpentyl) 5-O-(2-methylpropyl) pentanedioate is sourced from PubChem (CID 91718809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).