5-[4-(5-benzoyloxypentoxy)phenoxy]pentyl benzoate

C30H34O6 — CID 139725792

IUPAC5-[4-(5-benzoyloxypentoxy)phenoxy]pentyl benzoate
SMILESO=C(OCCCCCOc1ccc(OCCCCCOC(=O)c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C30H34O6/c31-29(25-13-5-1-6-14-25)35-23-11-3-9-21-33-27-17-19-28(20-18-27)34-22-10-4-12-24-36-30(32)26-15-7-2-8-16-26/h1-2,5-8,13-20H,3-4,9-12,21-24H2
InChIKeyKZTZZZZBIASERY-UHFFFAOYSA-N
MW490.60 g/mol
LogP6.50
Rot. Bonds16

About 5-[4-(5-benzoyloxypentoxy)phenoxy]pentyl benzoate

5-[4-(5-benzoyloxypentoxy)phenoxy]pentyl benzoate (PubChem CID 139725792) has the molecular formula C30H34O6 and a molecular weight of 490.60 g/mol. Its IUPAC name is 5-[4-(5-benzoyloxypentoxy)phenoxy]pentyl benzoate.

Molecular Properties

Compound Name5-[4-(5-benzoyloxypentoxy)phenoxy]pentyl benzoate
PubChem CID139725792
Molecular FormulaC30H34O6
Molecular Weight490.60 g/mol
Exact Mass490.24
IUPAC Name5-[4-(5-benzoyloxypentoxy)phenoxy]pentyl benzoate
SMILESO=C(OCCCCCOc1ccc(OCCCCCOC(=O)c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C30H34O6/c31-29(25-13-5-1-6-14-25)35-23-11-3-9-21-33-27-17-19-28(20-18-27)34-22-10-4-12-24-36-30(32)26-15-7-2-8-16-26/h1-2,5-8,13-20H,3-4,9-12,21-24H2
InChIKeyKZTZZZZBIASERY-UHFFFAOYSA-N
XLogP6.50
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.60
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-(4-benzoyloxybutoxy)benzoyl]oxyphenyl] 4-(6-benzoyloxyhexoxy)benzoate
CID 67688092
12-chlorododecyl benzoate
CID 89400525
butyl benzoate;hexyl benzoate
CID 22163024
1-O-octyl 4-O-(2-phenoxyethyl) benzene-1,4-dicarboxylate
CID 91741815
hexyl benzoate
CID 23235
(111C)butyl benzoate
CID 11994383
[4-[8-(4-benzoylphenoxy)octoxy]phenyl]-phenylmethanone
CID 134886756
11-(methylamino)undecyl benzoate
CID 177292547
8-(4-benzoylperoxycarbonylphenoxy)octyl prop-2-enoate
CID 150942028
CID 172820816
CID 172820816
CID 162308343
CID 162308343
phenyl 4-[5-(4-phenoxycarbonylphenoxy)pentoxy]benzoate
CID 134820825

Frequently Asked Questions

What is the IUPAC name of 5-[4-(5-benzoyloxypentoxy)phenoxy]pentyl benzoate?
The IUPAC name of 5-[4-(5-benzoyloxypentoxy)phenoxy]pentyl benzoate (CID 139725792) is 5-[4-(5-benzoyloxypentoxy)phenoxy]pentyl benzoate.
What is the SMILES notation for 5-[4-(5-benzoyloxypentoxy)phenoxy]pentyl benzoate?
The canonical SMILES for 5-[4-(5-benzoyloxypentoxy)phenoxy]pentyl benzoate is O=C(OCCCCCOc1ccc(OCCCCCOC(=O)c2ccccc2)cc1)c1ccccc1.
What is the InChIKey of 5-[4-(5-benzoyloxypentoxy)phenoxy]pentyl benzoate?
The InChIKey is KZTZZZZBIASERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34O6/c31-29(25-13-5-1-6-14-25)35-23-11-3-9-21-33-27-17-19-28(20-18-27)34-22-10-4-12-24-36-30(32)26-15-7-2-8-16-26/h1-2,5-8,13-20H,3-4,9-12,21-24H2.
What are the key properties of 5-[4-(5-benzoyloxypentoxy)phenoxy]pentyl benzoate?
5-[4-(5-benzoyloxypentoxy)phenoxy]pentyl benzoate has a molecular weight of 490.60 g/mol, XLogP of 6.50, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(5-benzoyloxypentoxy)phenoxy]pentyl benzoate is sourced from PubChem (CID 139725792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).