1-O-octyl 6-O-(4-phenylphenyl) hexanedioate

C26H34O4 — CID 91725674

IUPAC1-O-octyl 6-O-(4-phenylphenyl) hexanedioate
SMILESCCCCCCCCOC(=O)CCCCC(=O)Oc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H34O4/c1-2-3-4-5-6-12-21-29-25(27)15-10-11-16-26(28)30-24-19-17-23(18-20-24)22-13-8-7-9-14-22/h7-9,13-14,17-20H,2-6,10-12,15-16,21H2,1H3
InChIKeyOYLNDODAEFJHLP-UHFFFAOYSA-N
MW410.55 g/mol
LogP6.72
Rot. Bonds14

About 1-O-octyl 6-O-(4-phenylphenyl) hexanedioate

1-O-octyl 6-O-(4-phenylphenyl) hexanedioate (PubChem CID 91725674) has the molecular formula C26H34O4 and a molecular weight of 410.55 g/mol. Its IUPAC name is 1-O-octyl 6-O-(4-phenylphenyl) hexanedioate.

Molecular Properties

Compound Name1-O-octyl 6-O-(4-phenylphenyl) hexanedioate
PubChem CID91725674
Molecular FormulaC26H34O4
Molecular Weight410.55 g/mol
Exact Mass410.25
IUPAC Name1-O-octyl 6-O-(4-phenylphenyl) hexanedioate
SMILESCCCCCCCCOC(=O)CCCCC(=O)Oc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H34O4/c1-2-3-4-5-6-12-21-29-25(27)15-10-11-16-26(28)30-24-19-17-23(18-20-24)22-13-8-7-9-14-22/h7-9,13-14,17-20H,2-6,10-12,15-16,21H2,1H3
InChIKeyOYLNDODAEFJHLP-UHFFFAOYSA-N
XLogP6.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.55
LogP ≤ 56.72
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-hexyl 6-O-(4-phenylphenyl) hexanedioate
CID 91725672
10-O-(4-phenylphenyl) 1-O-propyl decanedioate
CID 91725705
6-O-phenyl 1-O-undecyl hexanedioate
CID 91713633
[4-(4-octanoyloxyphenyl)phenyl] octanoate
CID 100963923
[4-(4-heptanoyloxyphenyl)phenyl] heptanoate
CID 100963922
6-O-(4-methoxyphenyl) 1-O-octyl hexanedioate
CID 91712340
10-O-(4-chlorophenyl) 1-O-pentyl decanedioate
CID 91729238
7-O-(4-chlorophenyl) 1-O-heptyl heptanedioate
CID 91712617
7-O-naphthalen-2-yl 1-O-pentyl heptanedioate
CID 91718857
phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598

Frequently Asked Questions

What is the IUPAC name of 1-O-octyl 6-O-(4-phenylphenyl) hexanedioate?
The IUPAC name of 1-O-octyl 6-O-(4-phenylphenyl) hexanedioate (CID 91725674) is 1-O-octyl 6-O-(4-phenylphenyl) hexanedioate.
What is the SMILES notation for 1-O-octyl 6-O-(4-phenylphenyl) hexanedioate?
The canonical SMILES for 1-O-octyl 6-O-(4-phenylphenyl) hexanedioate is CCCCCCCCOC(=O)CCCCC(=O)Oc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1-O-octyl 6-O-(4-phenylphenyl) hexanedioate?
The InChIKey is OYLNDODAEFJHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O4/c1-2-3-4-5-6-12-21-29-25(27)15-10-11-16-26(28)30-24-19-17-23(18-20-24)22-13-8-7-9-14-22/h7-9,13-14,17-20H,2-6,10-12,15-16,21H2,1H3.
What are the key properties of 1-O-octyl 6-O-(4-phenylphenyl) hexanedioate?
1-O-octyl 6-O-(4-phenylphenyl) hexanedioate has a molecular weight of 410.55 g/mol, XLogP of 6.72, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-octyl 6-O-(4-phenylphenyl) hexanedioate is sourced from PubChem (CID 91725674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).