[3,5-di(octanoyloxy)phenyl] octanoate

C30H48O6 — CID 89239822

IUPAC[3,5-di(octanoyloxy)phenyl] octanoate
SMILESCCCCCCCC(=O)Oc1cc(OC(=O)CCCCCCC)cc(OC(=O)CCCCCCC)c1
InChIInChI=1S/C30H48O6/c1-4-7-10-13-16-19-28(31)34-25-22-26(35-29(32)20-17-14-11-8-5-2)24-27(23-25)36-30(33)21-18-15-12-9-6-3/h22-24H,4-21H2,1-3H3
InChIKeyXAOLKTLYWUBFCE-UHFFFAOYSA-N
MW504.71 g/mol
LogP8.48
Rot. Bonds21

About [3,5-di(octanoyloxy)phenyl] octanoate

[3,5-di(octanoyloxy)phenyl] octanoate (PubChem CID 89239822) has the molecular formula C30H48O6 and a molecular weight of 504.71 g/mol. Its IUPAC name is [3,5-di(octanoyloxy)phenyl] octanoate.

Molecular Properties

Compound Name[3,5-di(octanoyloxy)phenyl] octanoate
PubChem CID89239822
Molecular FormulaC30H48O6
Molecular Weight504.71 g/mol
Exact Mass504.35
IUPAC Name[3,5-di(octanoyloxy)phenyl] octanoate
SMILESCCCCCCCC(=O)Oc1cc(OC(=O)CCCCCCC)cc(OC(=O)CCCCCCC)c1
InChIInChI=1S/C30H48O6/c1-4-7-10-13-16-19-28(31)34-25-22-26(35-29(32)20-17-14-11-8-5-2)24-27(23-25)36-30(33)21-18-15-12-9-6-3/h22-24H,4-21H2,1-3H3
InChIKeyXAOLKTLYWUBFCE-UHFFFAOYSA-N
XLogP8.48
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.71
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(3-heptanoyloxy-5-methylphenyl) heptanoate;(3-hexanoyloxy-5-methylphenyl) hexanoate
CID 177246744
[3-pentadecanoyloxy-5-[2,4,6-tri(pentadecanoyloxy)phenyl]phenyl] pentadecanoate
CID 102446570
(3-pentanoyloxyphenyl) hexanoate
CID 91704636
(3,5-ditert-butyl-4-hydroxyphenyl) octanoate
CID 90808029
2-[N-(carboxymethyl)-3,5-di(octanoyloxy)anilino]acetic acid
CID 19389022
[4-(4-octanoyloxyphenyl)phenyl] octanoate
CID 100963923
[4-(4-heptanoyloxyphenyl)phenyl] heptanoate
CID 100963922
phenyl dopentacontanoate
CID 139682818
phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598
phenyl tridecanoate
CID 54389784
phenyl triacontanoate
CID 54018873

Frequently Asked Questions

What is the IUPAC name of [3,5-di(octanoyloxy)phenyl] octanoate?
The IUPAC name of [3,5-di(octanoyloxy)phenyl] octanoate (CID 89239822) is [3,5-di(octanoyloxy)phenyl] octanoate.
What is the SMILES notation for [3,5-di(octanoyloxy)phenyl] octanoate?
The canonical SMILES for [3,5-di(octanoyloxy)phenyl] octanoate is CCCCCCCC(=O)Oc1cc(OC(=O)CCCCCCC)cc(OC(=O)CCCCCCC)c1.
What is the InChIKey of [3,5-di(octanoyloxy)phenyl] octanoate?
The InChIKey is XAOLKTLYWUBFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48O6/c1-4-7-10-13-16-19-28(31)34-25-22-26(35-29(32)20-17-14-11-8-5-2)24-27(23-25)36-30(33)21-18-15-12-9-6-3/h22-24H,4-21H2,1-3H3.
What are the key properties of [3,5-di(octanoyloxy)phenyl] octanoate?
[3,5-di(octanoyloxy)phenyl] octanoate has a molecular weight of 504.71 g/mol, XLogP of 8.48, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-di(octanoyloxy)phenyl] octanoate is sourced from PubChem (CID 89239822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).