[3-methyl-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate

C19H28O4 — CID 90024465

IUPAC[3-methyl-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate
SMILESCc1cccc(OC(=O)CCC(C)C)c1OC(=O)CCC(C)C
InChIInChI=1S/C19H28O4/c1-13(2)9-11-17(20)22-16-8-6-7-15(5)19(16)23-18(21)12-10-14(3)4/h6-8,13-14H,9-12H2,1-5H3
InChIKeyGARZTEWYIKMOHR-UHFFFAOYSA-N
MW320.43 g/mol
LogP4.68
Rot. Bonds8

About [3-methyl-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate

[3-methyl-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate (PubChem CID 90024465) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is [3-methyl-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate.

Molecular Properties

Compound Name[3-methyl-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate
PubChem CID90024465
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name[3-methyl-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate
SMILESCc1cccc(OC(=O)CCC(C)C)c1OC(=O)CCC(C)C
InChIInChI=1S/C19H28O4/c1-13(2)9-11-17(20)22-16-8-6-7-15(5)19(16)23-18(21)12-10-14(3)4/h6-8,13-14H,9-12H2,1-5H3
InChIKeyGARZTEWYIKMOHR-UHFFFAOYSA-N
XLogP4.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-methylphenyl) 4-methylpentanoate
CID 78776879
[2-(4-methylpentanoyloxy)-3-phenoxyphenyl] 4-methylpentanoate
CID 90025074
(2-heptanoyloxy-3-methylphenyl) heptanoate
CID 90024069
[3-butyl-2-(5-methylhexanoyloxy)phenyl] 5-methylhexanoate
CID 90024102
(3-methylphenyl) 4-methylpentanoate
CID 78776851
[2-(6-methylheptanoyloxy)-3-(2-methylpropoxy)phenyl] 6-methylheptanoate
CID 90031833
[4-methyl-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate
CID 90032433
[2-(6-methylheptanoyloxy)-3-phenylphenyl] 6-methylheptanoate
CID 152710252
1-O-(2,3-dimethylphenyl) 4-O-(2,4,6-trichlorophenyl) butanedioate
CID 91733502
(2-methyl-6-prop-2-enoxyphenyl) butanoate
CID 174356346
4-O-(2,3-dimethylphenyl) 1-O-methyl butanedioate
CID 94263255
(2,6-dimethylphenyl) 4-aminobutanoate
CID 67242908

Frequently Asked Questions

What is the IUPAC name of [3-methyl-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate?
The IUPAC name of [3-methyl-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate (CID 90024465) is [3-methyl-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate.
What is the SMILES notation for [3-methyl-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate?
The canonical SMILES for [3-methyl-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate is Cc1cccc(OC(=O)CCC(C)C)c1OC(=O)CCC(C)C.
What is the InChIKey of [3-methyl-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate?
The InChIKey is GARZTEWYIKMOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O4/c1-13(2)9-11-17(20)22-16-8-6-7-15(5)19(16)23-18(21)12-10-14(3)4/h6-8,13-14H,9-12H2,1-5H3.
What are the key properties of [3-methyl-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate?
[3-methyl-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate has a molecular weight of 320.43 g/mol, XLogP of 4.68, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate is sourced from PubChem (CID 90024465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).