3-(2,5-ditert-butyl-4-methoxyphenoxy)propyl 2,2-dimethylbutanoate

C24H40O4 — CID 126627871

IUPAC3-(2,5-ditert-butyl-4-methoxyphenoxy)propyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCCOc1cc(C(C)(C)C)c(OC)cc1C(C)(C)C
InChIInChI=1S/C24H40O4/c1-11-24(8,9)21(25)28-14-12-13-27-20-16-17(22(2,3)4)19(26-10)15-18(20)23(5,6)7/h15-16H,11-14H2,1-10H3
InChIKeyKSEQISHPNHVMIR-UHFFFAOYSA-N
MW392.58 g/mol
LogP6.04
Rot. Bonds8

About 3-(2,5-ditert-butyl-4-methoxyphenoxy)propyl 2,2-dimethylbutanoate

3-(2,5-ditert-butyl-4-methoxyphenoxy)propyl 2,2-dimethylbutanoate (PubChem CID 126627871) has the molecular formula C24H40O4 and a molecular weight of 392.58 g/mol. Its IUPAC name is 3-(2,5-ditert-butyl-4-methoxyphenoxy)propyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name3-(2,5-ditert-butyl-4-methoxyphenoxy)propyl 2,2-dimethylbutanoate
PubChem CID126627871
Molecular FormulaC24H40O4
Molecular Weight392.58 g/mol
Exact Mass392.29
IUPAC Name3-(2,5-ditert-butyl-4-methoxyphenoxy)propyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCCOc1cc(C(C)(C)C)c(OC)cc1C(C)(C)C
InChIInChI=1S/C24H40O4/c1-11-24(8,9)21(25)28-14-12-13-27-20-16-17(22(2,3)4)19(26-10)15-18(20)23(5,6)7/h15-16H,11-14H2,1-10H3
InChIKeyKSEQISHPNHVMIR-UHFFFAOYSA-N
XLogP6.04
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.58
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Carvacryl acetate
CID 80792
Thymol acetate
CID 68252
10-Isobutyryloxy-8,9-epoxythymol isobutyrate
CID 11472669
(2-{4-Methyl-2-[(2-methylpropanoyl)oxy]phenyl}oxiran-2-yl)methyl 2-methylbutanoate
CID 354159
Pentanoic acid, 5,5'-((1,1'-biphenyl)-2,5-diylbis(oxy))bis(2,2-dimethyl-
CID 127627
(1,1'-Biphenyl)-2,5-diol, 2,5-diacetate
CID 94584
Benzene, 1,4-bis(1,1-dimethylethyl)-2,5-dimethoxy-
CID 138995
4-(2,4-Bis(tert-pentyl)phenoxy)butyric acid
CID 170898
Butanoic acid, 3-methyl-, 5-methyl-2-(1-methylethyl)phenyl ester
CID 155224
trans-Pseudoisoeugenyl 2-methylbutyrate
CID 14056365
Thymyl isobutyrate
CID 228738
Oxeglitazar
CID 6445229

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-ditert-butyl-4-methoxyphenoxy)propyl 2,2-dimethylbutanoate?
The IUPAC name of 3-(2,5-ditert-butyl-4-methoxyphenoxy)propyl 2,2-dimethylbutanoate (CID 126627871) is 3-(2,5-ditert-butyl-4-methoxyphenoxy)propyl 2,2-dimethylbutanoate.
What is the SMILES notation for 3-(2,5-ditert-butyl-4-methoxyphenoxy)propyl 2,2-dimethylbutanoate?
The canonical SMILES for 3-(2,5-ditert-butyl-4-methoxyphenoxy)propyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCCOc1cc(C(C)(C)C)c(OC)cc1C(C)(C)C.
What is the InChIKey of 3-(2,5-ditert-butyl-4-methoxyphenoxy)propyl 2,2-dimethylbutanoate?
The InChIKey is KSEQISHPNHVMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O4/c1-11-24(8,9)21(25)28-14-12-13-27-20-16-17(22(2,3)4)19(26-10)15-18(20)23(5,6)7/h15-16H,11-14H2,1-10H3.
What are the key properties of 3-(2,5-ditert-butyl-4-methoxyphenoxy)propyl 2,2-dimethylbutanoate?
3-(2,5-ditert-butyl-4-methoxyphenoxy)propyl 2,2-dimethylbutanoate has a molecular weight of 392.58 g/mol, XLogP of 6.04, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-ditert-butyl-4-methoxyphenoxy)propyl 2,2-dimethylbutanoate is sourced from PubChem (CID 126627871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).