[4-(4-heptanoyloxyphenyl)phenyl] heptanoate

C26H34O4 — CID 100963922

IUPAC[4-(4-heptanoyloxyphenyl)phenyl] heptanoate
SMILESCCCCCCC(=O)Oc1ccc(-c2ccc(OC(=O)CCCCCC)cc2)cc1
InChIInChI=1S/C26H34O4/c1-3-5-7-9-11-25(27)29-23-17-13-21(14-18-23)22-15-19-24(20-16-22)30-26(28)12-10-8-6-4-2/h13-20H,3-12H2,1-2H3
InChIKeyAKPBPHABDBIXLE-UHFFFAOYSA-N
MW410.55 g/mol
LogP7.11
Rot. Bonds13

About [4-(4-heptanoyloxyphenyl)phenyl] heptanoate

[4-(4-heptanoyloxyphenyl)phenyl] heptanoate (PubChem CID 100963922) has the molecular formula C26H34O4 and a molecular weight of 410.55 g/mol. Its IUPAC name is [4-(4-heptanoyloxyphenyl)phenyl] heptanoate.

Molecular Properties

Compound Name[4-(4-heptanoyloxyphenyl)phenyl] heptanoate
PubChem CID100963922
Molecular FormulaC26H34O4
Molecular Weight410.55 g/mol
Exact Mass410.25
IUPAC Name[4-(4-heptanoyloxyphenyl)phenyl] heptanoate
SMILESCCCCCCC(=O)Oc1ccc(-c2ccc(OC(=O)CCCCCC)cc2)cc1
InChIInChI=1S/C26H34O4/c1-3-5-7-9-11-25(27)29-23-17-13-21(14-18-23)22-15-19-24(20-16-22)30-26(28)12-10-8-6-4-2/h13-20H,3-12H2,1-2H3
InChIKeyAKPBPHABDBIXLE-UHFFFAOYSA-N
XLogP7.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.55
LogP ≤ 57.11
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

[4-(4-octanoyloxyphenyl)phenyl] octanoate
CID 100963923
(4-aminophenyl) hexadecanoate
CID 12781238
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
phenyl dopentacontanoate
CID 139682818
phenyl tridecanoate
CID 54389784
phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598
phenyl triacontanoate
CID 54018873
[4-(5-octanoyloxypyrimidin-2-yl)phenyl] dodecanoate
CID 22399873
[4-(4-octanoyloxyphenyl)sulfanylphenyl] octanoate
CID 4080798

Frequently Asked Questions

What is the IUPAC name of [4-(4-heptanoyloxyphenyl)phenyl] heptanoate?
The IUPAC name of [4-(4-heptanoyloxyphenyl)phenyl] heptanoate (CID 100963922) is [4-(4-heptanoyloxyphenyl)phenyl] heptanoate.
What is the SMILES notation for [4-(4-heptanoyloxyphenyl)phenyl] heptanoate?
The canonical SMILES for [4-(4-heptanoyloxyphenyl)phenyl] heptanoate is CCCCCCC(=O)Oc1ccc(-c2ccc(OC(=O)CCCCCC)cc2)cc1.
What is the InChIKey of [4-(4-heptanoyloxyphenyl)phenyl] heptanoate?
The InChIKey is AKPBPHABDBIXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O4/c1-3-5-7-9-11-25(27)29-23-17-13-21(14-18-23)22-15-19-24(20-16-22)30-26(28)12-10-8-6-4-2/h13-20H,3-12H2,1-2H3.
What are the key properties of [4-(4-heptanoyloxyphenyl)phenyl] heptanoate?
[4-(4-heptanoyloxyphenyl)phenyl] heptanoate has a molecular weight of 410.55 g/mol, XLogP of 7.11, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-heptanoyloxyphenyl)phenyl] heptanoate is sourced from PubChem (CID 100963922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).