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

C26H42O5 — CID 91718873

IUPAC1-O-butyl 10-O-(5-methoxy-3-phenylpentyl) decanedioate
SMILESCCCCOC(=O)CCCCCCCCC(=O)OCCC(CCOC)c1ccccc1
InChIInChI=1S/C26H42O5/c1-3-4-20-30-25(27)16-12-7-5-6-8-13-17-26(28)31-22-19-24(18-21-29-2)23-14-10-9-11-15-23/h9-11,14-15,24H,3-8,12-13,16-22H2,1-2H3
InChIKeyNQXINURPQALJAZ-UHFFFAOYSA-N
MW434.62 g/mol
LogP6.20
Rot. Bonds19

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

1-O-butyl 10-O-(5-methoxy-3-phenylpentyl) decanedioate (PubChem CID 91718873) has the molecular formula C26H42O5 and a molecular weight of 434.62 g/mol. Its IUPAC name is 1-O-butyl 10-O-(5-methoxy-3-phenylpentyl) decanedioate.

Molecular Properties

Compound Name1-O-butyl 10-O-(5-methoxy-3-phenylpentyl) decanedioate
PubChem CID91718873
Molecular FormulaC26H42O5
Molecular Weight434.62 g/mol
Exact Mass434.30
IUPAC Name1-O-butyl 10-O-(5-methoxy-3-phenylpentyl) decanedioate
SMILESCCCCOC(=O)CCCCCCCCC(=O)OCCC(CCOC)c1ccccc1
InChIInChI=1S/C26H42O5/c1-3-4-20-30-25(27)16-12-7-5-6-8-13-17-26(28)31-22-19-24(18-21-29-2)23-14-10-9-11-15-23/h9-11,14-15,24H,3-8,12-13,16-22H2,1-2H3
InChIKeyNQXINURPQALJAZ-UHFFFAOYSA-N
XLogP6.20
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.62
LogP ≤ 56.20
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 1-O-butyl 10-O-(5-methoxy-3-phenylpentyl) decanedioate?
The IUPAC name of 1-O-butyl 10-O-(5-methoxy-3-phenylpentyl) decanedioate (CID 91718873) is 1-O-butyl 10-O-(5-methoxy-3-phenylpentyl) decanedioate.
What is the SMILES notation for 1-O-butyl 10-O-(5-methoxy-3-phenylpentyl) decanedioate?
The canonical SMILES for 1-O-butyl 10-O-(5-methoxy-3-phenylpentyl) decanedioate is CCCCOC(=O)CCCCCCCCC(=O)OCCC(CCOC)c1ccccc1.
What is the InChIKey of 1-O-butyl 10-O-(5-methoxy-3-phenylpentyl) decanedioate?
The InChIKey is NQXINURPQALJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O5/c1-3-4-20-30-25(27)16-12-7-5-6-8-13-17-26(28)31-22-19-24(18-21-29-2)23-14-10-9-11-15-23/h9-11,14-15,24H,3-8,12-13,16-22H2,1-2H3.
What are the key properties of 1-O-butyl 10-O-(5-methoxy-3-phenylpentyl) decanedioate?
1-O-butyl 10-O-(5-methoxy-3-phenylpentyl) decanedioate has a molecular weight of 434.62 g/mol, XLogP of 6.20, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 10-O-(5-methoxy-3-phenylpentyl) decanedioate is sourced from PubChem (CID 91718873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).