[2-(4-methylpentanoyloxy)-3-phenoxyphenyl] 4-methylpentanoate

C24H30O5 — CID 90025074

IUPAC[2-(4-methylpentanoyloxy)-3-phenoxyphenyl] 4-methylpentanoate
SMILESCC(C)CCC(=O)Oc1cccc(Oc2ccccc2)c1OC(=O)CCC(C)C
InChIInChI=1S/C24H30O5/c1-17(2)13-15-22(25)28-21-12-8-11-20(27-19-9-6-5-7-10-19)24(21)29-23(26)16-14-18(3)4/h5-12,17-18H,13-16H2,1-4H3
InChIKeyOIQIZKBCWZPGMX-UHFFFAOYSA-N
MW398.50 g/mol
LogP6.16
Rot. Bonds10

About [2-(4-methylpentanoyloxy)-3-phenoxyphenyl] 4-methylpentanoate

[2-(4-methylpentanoyloxy)-3-phenoxyphenyl] 4-methylpentanoate (PubChem CID 90025074) has the molecular formula C24H30O5 and a molecular weight of 398.50 g/mol. Its IUPAC name is [2-(4-methylpentanoyloxy)-3-phenoxyphenyl] 4-methylpentanoate.

Molecular Properties

Compound Name[2-(4-methylpentanoyloxy)-3-phenoxyphenyl] 4-methylpentanoate
PubChem CID90025074
Molecular FormulaC24H30O5
Molecular Weight398.50 g/mol
Exact Mass398.21
IUPAC Name[2-(4-methylpentanoyloxy)-3-phenoxyphenyl] 4-methylpentanoate
SMILESCC(C)CCC(=O)Oc1cccc(Oc2ccccc2)c1OC(=O)CCC(C)C
InChIInChI=1S/C24H30O5/c1-17(2)13-15-22(25)28-21-12-8-11-20(27-19-9-6-5-7-10-19)24(21)29-23(26)16-14-18(3)4/h5-12,17-18H,13-16H2,1-4H3
InChIKeyOIQIZKBCWZPGMX-UHFFFAOYSA-N
XLogP6.16
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.50
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-methyl-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate
CID 90024465
(2-methylphenyl) 4-methylpentanoate
CID 78776879
[2-(6-methylheptanoyloxy)-3-phenylphenyl] 6-methylheptanoate
CID 152710252
(2-acetamido-6-phenoxyphenyl) butanoate
CID 175184242
(3-methylphenyl) 4-methylpentanoate
CID 78776851
[2-(6-methylheptanoyloxy)-3-(2-methylpropoxy)phenyl] 6-methylheptanoate
CID 90031833
(2-butanoyloxy-3-methoxyphenyl) butanoate
CID 140675737
(3-methoxy-2-pentanoyloxyphenyl) pentanoate
CID 90032115
[2,3-di(octadecanoyloxy)phenyl] octadecanoate
CID 172679965
[3-butyl-2-(5-methylhexanoyloxy)phenyl] 5-methylhexanoate
CID 90024102
bis(2,6-dimethoxyphenyl) butanedioate
CID 91737376
[3-(2-methylpropyl)-2-pentanoyloxyphenyl] pentanoate
CID 90031644

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylpentanoyloxy)-3-phenoxyphenyl] 4-methylpentanoate?
The IUPAC name of [2-(4-methylpentanoyloxy)-3-phenoxyphenyl] 4-methylpentanoate (CID 90025074) is [2-(4-methylpentanoyloxy)-3-phenoxyphenyl] 4-methylpentanoate.
What is the SMILES notation for [2-(4-methylpentanoyloxy)-3-phenoxyphenyl] 4-methylpentanoate?
The canonical SMILES for [2-(4-methylpentanoyloxy)-3-phenoxyphenyl] 4-methylpentanoate is CC(C)CCC(=O)Oc1cccc(Oc2ccccc2)c1OC(=O)CCC(C)C.
What is the InChIKey of [2-(4-methylpentanoyloxy)-3-phenoxyphenyl] 4-methylpentanoate?
The InChIKey is OIQIZKBCWZPGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O5/c1-17(2)13-15-22(25)28-21-12-8-11-20(27-19-9-6-5-7-10-19)24(21)29-23(26)16-14-18(3)4/h5-12,17-18H,13-16H2,1-4H3.
What are the key properties of [2-(4-methylpentanoyloxy)-3-phenoxyphenyl] 4-methylpentanoate?
[2-(4-methylpentanoyloxy)-3-phenoxyphenyl] 4-methylpentanoate has a molecular weight of 398.50 g/mol, XLogP of 6.16, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylpentanoyloxy)-3-phenoxyphenyl] 4-methylpentanoate is sourced from PubChem (CID 90025074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).