1-O-(5-methoxy-3-phenylpentyl) 10-O-(2-methylpropyl) decanedioate

C26H42O5 — CID 91718872

IUPAC1-O-(5-methoxy-3-phenylpentyl) 10-O-(2-methylpropyl) decanedioate
SMILESCOCCC(CCOC(=O)CCCCCCCCC(=O)OCC(C)C)c1ccccc1
InChIInChI=1S/C26H42O5/c1-22(2)21-31-26(28)16-12-7-5-4-6-11-15-25(27)30-20-18-24(17-19-29-3)23-13-9-8-10-14-23/h8-10,13-14,22,24H,4-7,11-12,15-21H2,1-3H3
InChIKeyQZONAKBACCLWBY-UHFFFAOYSA-N
MW434.62 g/mol
LogP6.06
Rot. Bonds18

About 1-O-(5-methoxy-3-phenylpentyl) 10-O-(2-methylpropyl) decanedioate

1-O-(5-methoxy-3-phenylpentyl) 10-O-(2-methylpropyl) decanedioate (PubChem CID 91718872) has the molecular formula C26H42O5 and a molecular weight of 434.62 g/mol. Its IUPAC name is 1-O-(5-methoxy-3-phenylpentyl) 10-O-(2-methylpropyl) decanedioate.

Molecular Properties

Compound Name1-O-(5-methoxy-3-phenylpentyl) 10-O-(2-methylpropyl) decanedioate
PubChem CID91718872
Molecular FormulaC26H42O5
Molecular Weight434.62 g/mol
Exact Mass434.30
IUPAC Name1-O-(5-methoxy-3-phenylpentyl) 10-O-(2-methylpropyl) decanedioate
SMILESCOCCC(CCOC(=O)CCCCCCCCC(=O)OCC(C)C)c1ccccc1
InChIInChI=1S/C26H42O5/c1-22(2)21-31-26(28)16-12-7-5-4-6-11-15-25(27)30-20-18-24(17-19-29-3)23-13-9-8-10-14-23/h8-10,13-14,22,24H,4-7,11-12,15-21H2,1-3H3
InChIKeyQZONAKBACCLWBY-UHFFFAOYSA-N
XLogP6.06
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.62
LogP ≤ 56.06
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-(5-methoxy-3-phenylpentyl) 10-O-(2-methylpropyl) decanedioate?
The IUPAC name of 1-O-(5-methoxy-3-phenylpentyl) 10-O-(2-methylpropyl) decanedioate (CID 91718872) is 1-O-(5-methoxy-3-phenylpentyl) 10-O-(2-methylpropyl) decanedioate.
What is the SMILES notation for 1-O-(5-methoxy-3-phenylpentyl) 10-O-(2-methylpropyl) decanedioate?
The canonical SMILES for 1-O-(5-methoxy-3-phenylpentyl) 10-O-(2-methylpropyl) decanedioate is COCCC(CCOC(=O)CCCCCCCCC(=O)OCC(C)C)c1ccccc1.
What is the InChIKey of 1-O-(5-methoxy-3-phenylpentyl) 10-O-(2-methylpropyl) decanedioate?
The InChIKey is QZONAKBACCLWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O5/c1-22(2)21-31-26(28)16-12-7-5-4-6-11-15-25(27)30-20-18-24(17-19-29-3)23-13-9-8-10-14-23/h8-10,13-14,22,24H,4-7,11-12,15-21H2,1-3H3.
What are the key properties of 1-O-(5-methoxy-3-phenylpentyl) 10-O-(2-methylpropyl) decanedioate?
1-O-(5-methoxy-3-phenylpentyl) 10-O-(2-methylpropyl) decanedioate has a molecular weight of 434.62 g/mol, XLogP of 6.06, 18 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) 10-O-(2-methylpropyl) decanedioate is sourced from PubChem (CID 91718872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).