[3-(3,5,5-trimethylhexanoyloxy)phenyl] 3,5,5-trimethylhexanoate

C24H38O4 — CID 73426539

IUPAC[3-(3,5,5-trimethylhexanoyloxy)phenyl] 3,5,5-trimethylhexanoate
SMILESCC(CC(=O)Oc1cccc(OC(=O)CC(C)CC(C)(C)C)c1)CC(C)(C)C
InChIInChI=1S/C24H38O4/c1-17(15-23(3,4)5)12-21(25)27-19-10-9-11-20(14-19)28-22(26)13-18(2)16-24(6,7)8/h9-11,14,17-18H,12-13,15-16H2,1-8H3
InChIKeyDKZWUEAPENCEEQ-UHFFFAOYSA-N
MW390.56 g/mol
LogP6.42
Rot. Bonds8

About [3-(3,5,5-trimethylhexanoyloxy)phenyl] 3,5,5-trimethylhexanoate

[3-(3,5,5-trimethylhexanoyloxy)phenyl] 3,5,5-trimethylhexanoate (PubChem CID 73426539) has the molecular formula C24H38O4 and a molecular weight of 390.56 g/mol. Its IUPAC name is [3-(3,5,5-trimethylhexanoyloxy)phenyl] 3,5,5-trimethylhexanoate.

Molecular Properties

Compound Name[3-(3,5,5-trimethylhexanoyloxy)phenyl] 3,5,5-trimethylhexanoate
PubChem CID73426539
Molecular FormulaC24H38O4
Molecular Weight390.56 g/mol
Exact Mass390.28
IUPAC Name[3-(3,5,5-trimethylhexanoyloxy)phenyl] 3,5,5-trimethylhexanoate
SMILESCC(CC(=O)Oc1cccc(OC(=O)CC(C)CC(C)(C)C)c1)CC(C)(C)C
InChIInChI=1S/C24H38O4/c1-17(15-23(3,4)5)12-21(25)27-19-10-9-11-20(14-19)28-22(26)13-18(2)16-24(6,7)8/h9-11,14,17-18H,12-13,15-16H2,1-8H3
InChIKeyDKZWUEAPENCEEQ-UHFFFAOYSA-N
XLogP6.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.56
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(3,5,5-trimethylhexanoyloxy)phenyl] 3,5,5-trimethylhexanoate?
The IUPAC name of [3-(3,5,5-trimethylhexanoyloxy)phenyl] 3,5,5-trimethylhexanoate (CID 73426539) is [3-(3,5,5-trimethylhexanoyloxy)phenyl] 3,5,5-trimethylhexanoate.
What is the SMILES notation for [3-(3,5,5-trimethylhexanoyloxy)phenyl] 3,5,5-trimethylhexanoate?
The canonical SMILES for [3-(3,5,5-trimethylhexanoyloxy)phenyl] 3,5,5-trimethylhexanoate is CC(CC(=O)Oc1cccc(OC(=O)CC(C)CC(C)(C)C)c1)CC(C)(C)C.
What is the InChIKey of [3-(3,5,5-trimethylhexanoyloxy)phenyl] 3,5,5-trimethylhexanoate?
The InChIKey is DKZWUEAPENCEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O4/c1-17(15-23(3,4)5)12-21(25)27-19-10-9-11-20(14-19)28-22(26)13-18(2)16-24(6,7)8/h9-11,14,17-18H,12-13,15-16H2,1-8H3.
What are the key properties of [3-(3,5,5-trimethylhexanoyloxy)phenyl] 3,5,5-trimethylhexanoate?
[3-(3,5,5-trimethylhexanoyloxy)phenyl] 3,5,5-trimethylhexanoate has a molecular weight of 390.56 g/mol, XLogP of 6.42, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,5,5-trimethylhexanoyloxy)phenyl] 3,5,5-trimethylhexanoate is sourced from PubChem (CID 73426539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).