10-O-(5-methoxy-3-phenylpentyl) 1-O-propyl decanedioate

C25H40O5 — CID 91718871

IUPAC10-O-(5-methoxy-3-phenylpentyl) 1-O-propyl decanedioate
SMILESCCCOC(=O)CCCCCCCCC(=O)OCCC(CCOC)c1ccccc1
InChIInChI=1S/C25H40O5/c1-3-19-29-24(26)15-11-6-4-5-7-12-16-25(27)30-21-18-23(17-20-28-2)22-13-9-8-10-14-22/h8-10,13-14,23H,3-7,11-12,15-21H2,1-2H3
InChIKeyZMDZYMJUTUZUCP-UHFFFAOYSA-N
MW420.59 g/mol
LogP5.81
Rot. Bonds18

About 10-O-(5-methoxy-3-phenylpentyl) 1-O-propyl decanedioate

10-O-(5-methoxy-3-phenylpentyl) 1-O-propyl decanedioate (PubChem CID 91718871) has the molecular formula C25H40O5 and a molecular weight of 420.59 g/mol. Its IUPAC name is 10-O-(5-methoxy-3-phenylpentyl) 1-O-propyl decanedioate.

Molecular Properties

Compound Name10-O-(5-methoxy-3-phenylpentyl) 1-O-propyl decanedioate
PubChem CID91718871
Molecular FormulaC25H40O5
Molecular Weight420.59 g/mol
Exact Mass420.29
IUPAC Name10-O-(5-methoxy-3-phenylpentyl) 1-O-propyl decanedioate
SMILESCCCOC(=O)CCCCCCCCC(=O)OCCC(CCOC)c1ccccc1
InChIInChI=1S/C25H40O5/c1-3-19-29-24(26)15-11-6-4-5-7-12-16-25(27)30-21-18-23(17-20-28-2)22-13-9-8-10-14-22/h8-10,13-14,23H,3-7,11-12,15-21H2,1-2H3
InChIKeyZMDZYMJUTUZUCP-UHFFFAOYSA-N
XLogP5.81
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.59
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-O-(5-methoxy-3-phenylpentyl) 1-O-propyl decanedioate?
The IUPAC name of 10-O-(5-methoxy-3-phenylpentyl) 1-O-propyl decanedioate (CID 91718871) is 10-O-(5-methoxy-3-phenylpentyl) 1-O-propyl decanedioate.
What is the SMILES notation for 10-O-(5-methoxy-3-phenylpentyl) 1-O-propyl decanedioate?
The canonical SMILES for 10-O-(5-methoxy-3-phenylpentyl) 1-O-propyl decanedioate is CCCOC(=O)CCCCCCCCC(=O)OCCC(CCOC)c1ccccc1.
What is the InChIKey of 10-O-(5-methoxy-3-phenylpentyl) 1-O-propyl decanedioate?
The InChIKey is ZMDZYMJUTUZUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O5/c1-3-19-29-24(26)15-11-6-4-5-7-12-16-25(27)30-21-18-23(17-20-28-2)22-13-9-8-10-14-22/h8-10,13-14,23H,3-7,11-12,15-21H2,1-2H3.
What are the key properties of 10-O-(5-methoxy-3-phenylpentyl) 1-O-propyl decanedioate?
10-O-(5-methoxy-3-phenylpentyl) 1-O-propyl decanedioate has a molecular weight of 420.59 g/mol, XLogP of 5.81, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-O-(5-methoxy-3-phenylpentyl) 1-O-propyl decanedioate is sourced from PubChem (CID 91718871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).