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

C19H28O4 — CID 90032433

IUPAC[4-methyl-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate
SMILESCc1ccc(OC(=O)CCC(C)C)c(OC(=O)CCC(C)C)c1
InChIInChI=1S/C19H28O4/c1-13(2)6-10-18(20)22-16-9-8-15(5)12-17(16)23-19(21)11-7-14(3)4/h8-9,12-14H,6-7,10-11H2,1-5H3
InChIKeyXJKNDSOJYUQOQL-UHFFFAOYSA-N
MW320.43 g/mol
LogP4.68
Rot. Bonds8

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

[4-methyl-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate (PubChem CID 90032433) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is [4-methyl-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate.

Molecular Properties

Compound Name[4-methyl-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate
PubChem CID90032433
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name[4-methyl-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate
SMILESCc1ccc(OC(=O)CCC(C)C)c(OC(=O)CCC(C)C)c1
InChIInChI=1S/C19H28O4/c1-13(2)6-10-18(20)22-16-9-8-15(5)12-17(16)23-19(21)11-7-14(3)4/h8-9,12-14H,6-7,10-11H2,1-5H3
InChIKeyXJKNDSOJYUQOQL-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

[4-methoxy-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate
CID 90032024
(3-methylphenyl) 4-methylpentanoate
CID 78776851
(2-decanoyloxy-4-methylphenyl) decanoate
CID 140675700
(2-methylphenyl) 4-methylpentanoate
CID 78776879
(2-methoxy-4-methylphenyl) 3-aminopropanoate
CID 94256158
6-O-(2,5-dimethylphenyl) 1-O-(4-methylpentyl) hexanedioate
CID 91711537
(3,5-dihydroxyphenyl) 4-methylpentanoate
CID 175149817
(4-methoxyphenyl) 4-methylpentanoate
CID 78780467
[3-methyl-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate
CID 90024465
[4-tert-butyl-2-(6-methylheptanoyloxy)phenyl] 6-methylheptanoate
CID 90032215
(2,4-dimethylphenyl) 3-aminopropanoate
CID 82112021
bis(2-chloro-5-methylphenyl) hexanedioate
CID 91704940

Frequently Asked Questions

What is the IUPAC name of [4-methyl-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate?
The IUPAC name of [4-methyl-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate (CID 90032433) is [4-methyl-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate.
What is the SMILES notation for [4-methyl-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate?
The canonical SMILES for [4-methyl-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate is Cc1ccc(OC(=O)CCC(C)C)c(OC(=O)CCC(C)C)c1.
What is the InChIKey of [4-methyl-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate?
The InChIKey is XJKNDSOJYUQOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O4/c1-13(2)6-10-18(20)22-16-9-8-15(5)12-17(16)23-19(21)11-7-14(3)4/h8-9,12-14H,6-7,10-11H2,1-5H3.
What are the key properties of [4-methyl-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate?
[4-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 [4-methyl-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate is sourced from PubChem (CID 90032433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).