(3-hexyl-2-octanoyloxyphenyl) octanoate

C28H46O4 — CID 90025044

IUPAC(3-hexyl-2-octanoyloxyphenyl) octanoate
SMILESCCCCCCCC(=O)Oc1cccc(CCCCCC)c1OC(=O)CCCCCCC
InChIInChI=1S/C28H46O4/c1-4-7-10-13-16-22-26(29)31-25-21-18-20-24(19-15-12-9-6-3)28(25)32-27(30)23-17-14-11-8-5-2/h18,20-21H,4-17,19,22-23H2,1-3H3
InChIKeyQJXADSGGAHWTBD-UHFFFAOYSA-N
MW446.67 g/mol
LogP8.34
Rot. Bonds19

About (3-hexyl-2-octanoyloxyphenyl) octanoate

(3-hexyl-2-octanoyloxyphenyl) octanoate (PubChem CID 90025044) has the molecular formula C28H46O4 and a molecular weight of 446.67 g/mol. Its IUPAC name is (3-hexyl-2-octanoyloxyphenyl) octanoate.

Molecular Properties

Compound Name(3-hexyl-2-octanoyloxyphenyl) octanoate
PubChem CID90025044
Molecular FormulaC28H46O4
Molecular Weight446.67 g/mol
Exact Mass446.34
IUPAC Name(3-hexyl-2-octanoyloxyphenyl) octanoate
SMILESCCCCCCCC(=O)Oc1cccc(CCCCCC)c1OC(=O)CCCCCCC
InChIInChI=1S/C28H46O4/c1-4-7-10-13-16-22-26(29)31-25-21-18-20-24(19-15-12-9-6-3)28(25)32-27(30)23-17-14-11-8-5-2/h18,20-21H,4-17,19,22-23H2,1-3H3
InChIKeyQJXADSGGAHWTBD-UHFFFAOYSA-N
XLogP8.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.67
LogP ≤ 58.34
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

(2-octanoyloxy-3-pentylphenyl) octanoate
CID 90031698
(2-heptanoyloxy-3-hexylphenyl) heptanoate
CID 90023843
(2-heptanoyloxy-3-heptylphenyl) heptanoate
CID 90024694
[3-heptyl-2-(6-methylheptanoyloxy)phenyl] 6-methylheptanoate
CID 90032144
(3-octyl-2-propanoyloxyphenyl) propanoate
CID 90024469
[2,3-di(octadecanoyloxy)phenyl] octadecanoate
CID 172679965
[3-butyl-2-(5-methylhexanoyloxy)phenyl] 5-methylhexanoate
CID 90024102
[2-hexanoyloxy-3-(2-methylpropyl)phenyl] hexanoate
CID 90024541
(2-butylphenyl) heptanoate
CID 174752074
(2-heptanoyloxy-3-methylphenyl) heptanoate
CID 90024069
(2-heptanoyloxy-3-methoxyphenyl) heptanoate
CID 90024942
(2-acetyloxy-3-dodecylphenyl) acetate
CID 140675695

Frequently Asked Questions

What is the IUPAC name of (3-hexyl-2-octanoyloxyphenyl) octanoate?
The IUPAC name of (3-hexyl-2-octanoyloxyphenyl) octanoate (CID 90025044) is (3-hexyl-2-octanoyloxyphenyl) octanoate.
What is the SMILES notation for (3-hexyl-2-octanoyloxyphenyl) octanoate?
The canonical SMILES for (3-hexyl-2-octanoyloxyphenyl) octanoate is CCCCCCCC(=O)Oc1cccc(CCCCCC)c1OC(=O)CCCCCCC.
What is the InChIKey of (3-hexyl-2-octanoyloxyphenyl) octanoate?
The InChIKey is QJXADSGGAHWTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O4/c1-4-7-10-13-16-22-26(29)31-25-21-18-20-24(19-15-12-9-6-3)28(25)32-27(30)23-17-14-11-8-5-2/h18,20-21H,4-17,19,22-23H2,1-3H3.
What are the key properties of (3-hexyl-2-octanoyloxyphenyl) octanoate?
(3-hexyl-2-octanoyloxyphenyl) octanoate has a molecular weight of 446.67 g/mol, XLogP of 8.34, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hexyl-2-octanoyloxyphenyl) octanoate is sourced from PubChem (CID 90025044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).