[4-tert-butyl-2-(6-methylheptanoyloxy)phenyl] 6-methylheptanoate

C26H42O4 — CID 90032215

IUPAC[4-tert-butyl-2-(6-methylheptanoyloxy)phenyl] 6-methylheptanoate
SMILESCC(C)CCCCC(=O)Oc1ccc(C(C)(C)C)cc1OC(=O)CCCCC(C)C
InChIInChI=1S/C26H42O4/c1-19(2)12-8-10-14-24(27)29-22-17-16-21(26(5,6)7)18-23(22)30-25(28)15-11-9-13-20(3)4/h16-20H,8-15H2,1-7H3
InChIKeyIOJDDLGMADBISS-UHFFFAOYSA-N
MW418.62 g/mol
LogP7.23
Rot. Bonds12

About [4-tert-butyl-2-(6-methylheptanoyloxy)phenyl] 6-methylheptanoate

[4-tert-butyl-2-(6-methylheptanoyloxy)phenyl] 6-methylheptanoate (PubChem CID 90032215) has the molecular formula C26H42O4 and a molecular weight of 418.62 g/mol. Its IUPAC name is [4-tert-butyl-2-(6-methylheptanoyloxy)phenyl] 6-methylheptanoate.

Molecular Properties

Compound Name[4-tert-butyl-2-(6-methylheptanoyloxy)phenyl] 6-methylheptanoate
PubChem CID90032215
Molecular FormulaC26H42O4
Molecular Weight418.62 g/mol
Exact Mass418.31
IUPAC Name[4-tert-butyl-2-(6-methylheptanoyloxy)phenyl] 6-methylheptanoate
SMILESCC(C)CCCCC(=O)Oc1ccc(C(C)(C)C)cc1OC(=O)CCCCC(C)C
InChIInChI=1S/C26H42O4/c1-19(2)12-8-10-14-24(27)29-22-17-16-21(26(5,6)7)18-23(22)30-25(28)15-11-9-13-20(3)4/h16-20H,8-15H2,1-7H3
InChIKeyIOJDDLGMADBISS-UHFFFAOYSA-N
XLogP7.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.62
LogP ≤ 57.23
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'}

Analyze [4-tert-butyl-2-(6-methylheptanoyloxy)phenyl] 6-methylheptanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-tert-butyl-2-(6-methylheptanoyloxy)phenyl] 6-methylheptanoate?
The IUPAC name of [4-tert-butyl-2-(6-methylheptanoyloxy)phenyl] 6-methylheptanoate (CID 90032215) is [4-tert-butyl-2-(6-methylheptanoyloxy)phenyl] 6-methylheptanoate.
What is the SMILES notation for [4-tert-butyl-2-(6-methylheptanoyloxy)phenyl] 6-methylheptanoate?
The canonical SMILES for [4-tert-butyl-2-(6-methylheptanoyloxy)phenyl] 6-methylheptanoate is CC(C)CCCCC(=O)Oc1ccc(C(C)(C)C)cc1OC(=O)CCCCC(C)C.
What is the InChIKey of [4-tert-butyl-2-(6-methylheptanoyloxy)phenyl] 6-methylheptanoate?
The InChIKey is IOJDDLGMADBISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O4/c1-19(2)12-8-10-14-24(27)29-22-17-16-21(26(5,6)7)18-23(22)30-25(28)15-11-9-13-20(3)4/h16-20H,8-15H2,1-7H3.
What are the key properties of [4-tert-butyl-2-(6-methylheptanoyloxy)phenyl] 6-methylheptanoate?
[4-tert-butyl-2-(6-methylheptanoyloxy)phenyl] 6-methylheptanoate has a molecular weight of 418.62 g/mol, XLogP of 7.23, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-tert-butyl-2-(6-methylheptanoyloxy)phenyl] 6-methylheptanoate is sourced from PubChem (CID 90032215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).