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

C19H28O5 — CID 90032024

IUPAC[4-methoxy-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate
SMILESCOc1ccc(OC(=O)CCC(C)C)c(OC(=O)CCC(C)C)c1
InChIInChI=1S/C19H28O5/c1-13(2)6-10-18(20)23-16-9-8-15(22-5)12-17(16)24-19(21)11-7-14(3)4/h8-9,12-14H,6-7,10-11H2,1-5H3
InChIKeyVRQDXYSVQSBAMN-UHFFFAOYSA-N
MW336.43 g/mol
LogP4.38
Rot. Bonds9

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

[4-methoxy-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate (PubChem CID 90032024) has the molecular formula C19H28O5 and a molecular weight of 336.43 g/mol. Its IUPAC name is [4-methoxy-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate.

Molecular Properties

Compound Name[4-methoxy-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate
PubChem CID90032024
Molecular FormulaC19H28O5
Molecular Weight336.43 g/mol
Exact Mass336.19
IUPAC Name[4-methoxy-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate
SMILESCOc1ccc(OC(=O)CCC(C)C)c(OC(=O)CCC(C)C)c1
InChIInChI=1S/C19H28O5/c1-13(2)6-10-18(20)23-16-9-8-15(22-5)12-17(16)24-19(21)11-7-14(3)4/h8-9,12-14H,6-7,10-11H2,1-5H3
InChIKeyVRQDXYSVQSBAMN-UHFFFAOYSA-N
XLogP4.38
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 54.38
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

(4-methoxyphenyl) 4-methylpentanoate
CID 78780467
[4-methyl-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate
CID 90032433
(4-methoxy-2-nonanoyloxyphenyl) nonanoate
CID 140675759
(2,4-dimethoxyphenyl) 3-chloropropanoate
CID 69127526
(2,4-dimethoxyphenyl) pentanoate
CID 91361677
[2-(6-methylheptanoyloxy)-4-(2-methylpropoxy)phenyl] 6-methylheptanoate
CID 90031574
(2-butanoyloxy-4-propan-2-yloxyphenyl) butanoate
CID 140675572
[4-heptoxy-2-(5-methylhexanoyloxy)phenyl] 5-methylhexanoate
CID 90032600
(2-methylphenyl) 4-methylpentanoate
CID 78776879
1-(2,5-dimethoxyphenyl)-5-methylhexan-1-one
CID 115795487
(2-chloro-5-methoxyphenyl) 3-chloropropanoate
CID 69127874
(3,5-dihydroxyphenyl) 4-methylpentanoate
CID 175149817

Frequently Asked Questions

What is the IUPAC name of [4-methoxy-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate?
The IUPAC name of [4-methoxy-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate (CID 90032024) is [4-methoxy-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate.
What is the SMILES notation for [4-methoxy-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate?
The canonical SMILES for [4-methoxy-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate is COc1ccc(OC(=O)CCC(C)C)c(OC(=O)CCC(C)C)c1.
What is the InChIKey of [4-methoxy-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate?
The InChIKey is VRQDXYSVQSBAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O5/c1-13(2)6-10-18(20)23-16-9-8-15(22-5)12-17(16)24-19(21)11-7-14(3)4/h8-9,12-14H,6-7,10-11H2,1-5H3.
What are the key properties of [4-methoxy-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate?
[4-methoxy-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate has a molecular weight of 336.43 g/mol, XLogP of 4.38, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate is sourced from PubChem (CID 90032024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).