10-O-(4-phenylphenyl) 1-O-propyl decanedioate

C25H32O4 — CID 91725705

IUPAC10-O-(4-phenylphenyl) 1-O-propyl decanedioate
SMILESCCCOC(=O)CCCCCCCCC(=O)Oc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C25H32O4/c1-2-20-28-24(26)14-10-5-3-4-6-11-15-25(27)29-23-18-16-22(17-19-23)21-12-8-7-9-13-21/h7-9,12-13,16-19H,2-6,10-11,14-15,20H2,1H3
InChIKeyDSWITHXLERPITO-UHFFFAOYSA-N
MW396.53 g/mol
LogP6.33
Rot. Bonds13

About 10-O-(4-phenylphenyl) 1-O-propyl decanedioate

10-O-(4-phenylphenyl) 1-O-propyl decanedioate (PubChem CID 91725705) has the molecular formula C25H32O4 and a molecular weight of 396.53 g/mol. Its IUPAC name is 10-O-(4-phenylphenyl) 1-O-propyl decanedioate.

Molecular Properties

Compound Name10-O-(4-phenylphenyl) 1-O-propyl decanedioate
PubChem CID91725705
Molecular FormulaC25H32O4
Molecular Weight396.53 g/mol
Exact Mass396.23
IUPAC Name10-O-(4-phenylphenyl) 1-O-propyl decanedioate
SMILESCCCOC(=O)CCCCCCCCC(=O)Oc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C25H32O4/c1-2-20-28-24(26)14-10-5-3-4-6-11-15-25(27)29-23-18-16-22(17-19-23)21-12-8-7-9-13-21/h7-9,12-13,16-19H,2-6,10-11,14-15,20H2,1H3
InChIKeyDSWITHXLERPITO-UHFFFAOYSA-N
XLogP6.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.53
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-heptyl 10-O-(4-phenylphenyl) decanedioate
CID 91725709
1-O-octyl 6-O-(4-phenylphenyl) hexanedioate
CID 91725674
1-O-hexyl 6-O-(4-phenylphenyl) hexanedioate
CID 91725672
6-O-phenyl 1-O-undecyl hexanedioate
CID 91713633
[4-(4-octanoyloxyphenyl)phenyl] octanoate
CID 100963923
[4-(4-heptanoyloxyphenyl)phenyl] heptanoate
CID 100963922
(4-phenylphenyl) 6-(2-methylprop-2-enoyloxy)hexanoate
CID 171768260
phenyl tridecanoate
CID 54389784
phenyl dopentacontanoate
CID 139682818
phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598
phenyl triacontanoate
CID 54018873

Frequently Asked Questions

What is the IUPAC name of 10-O-(4-phenylphenyl) 1-O-propyl decanedioate?
The IUPAC name of 10-O-(4-phenylphenyl) 1-O-propyl decanedioate (CID 91725705) is 10-O-(4-phenylphenyl) 1-O-propyl decanedioate.
What is the SMILES notation for 10-O-(4-phenylphenyl) 1-O-propyl decanedioate?
The canonical SMILES for 10-O-(4-phenylphenyl) 1-O-propyl decanedioate is CCCOC(=O)CCCCCCCCC(=O)Oc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 10-O-(4-phenylphenyl) 1-O-propyl decanedioate?
The InChIKey is DSWITHXLERPITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O4/c1-2-20-28-24(26)14-10-5-3-4-6-11-15-25(27)29-23-18-16-22(17-19-23)21-12-8-7-9-13-21/h7-9,12-13,16-19H,2-6,10-11,14-15,20H2,1H3.
What are the key properties of 10-O-(4-phenylphenyl) 1-O-propyl decanedioate?
10-O-(4-phenylphenyl) 1-O-propyl decanedioate has a molecular weight of 396.53 g/mol, XLogP of 6.33, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-O-(4-phenylphenyl) 1-O-propyl decanedioate is sourced from PubChem (CID 91725705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).