7-propylpentadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate

C35H62O3 — CID 22561152

IUPAC7-propylpentadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
SMILESCCCCCCCCC(CCC)CCCCCCOC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C35H62O3/c1-9-11-12-13-14-17-21-28(20-10-2)22-18-15-16-19-25-38-32(36)24-23-29-26-30(34(3,4)5)33(37)31(27-29)35(6,7)8/h26-28,37H,9-25H2,1-8H3
InChIKeyDDOUDNPCOLDOHV-UHFFFAOYSA-N
MW530.88 g/mol
LogP10.58
Rot. Bonds19

About 7-propylpentadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate

7-propylpentadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate (PubChem CID 22561152) has the molecular formula C35H62O3 and a molecular weight of 530.88 g/mol. Its IUPAC name is 7-propylpentadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Name7-propylpentadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
PubChem CID22561152
Molecular FormulaC35H62O3
Molecular Weight530.88 g/mol
Exact Mass530.47
IUPAC Name7-propylpentadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
SMILESCCCCCCCCC(CCC)CCCCCCOC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C35H62O3/c1-9-11-12-13-14-17-21-28(20-10-2)22-18-15-16-19-25-38-32(36)24-23-29-26-30(34(3,4)5)33(37)31(27-29)35(6,7)8/h26-28,37H,9-25H2,1-8H3
InChIKeyDDOUDNPCOLDOHV-UHFFFAOYSA-N
XLogP10.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.88
LogP ≤ 510.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methane;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 88503135
tetradecyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 118862021
2,6-ditert-butyl-4-methylphenol;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 88606677
butyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;methane
CID 160740972
pentadecyl 3-(3-tert-butyl-5-ethyl-4-hydroxyphenyl)propanoate
CID 118862212
hexyl 3-[3-tert-butyl-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoate
CID 175394053
octyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phenol
CID 158452826
octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phenol
CID 22445844
2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 123299017
2-[2-[2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]ethoxy]ethoxy]ethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;2-[2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]ethoxy]ethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]butyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;10-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]decyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]hexyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 159472102
2-[2-[2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]ethoxy]ethoxy]ethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;2-[2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]ethoxy]ethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]butyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]hexyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 159586009
2-ethylhexyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 11486113

Frequently Asked Questions

What is the IUPAC name of 7-propylpentadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The IUPAC name of 7-propylpentadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate (CID 22561152) is 7-propylpentadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate.
What is the SMILES notation for 7-propylpentadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The canonical SMILES for 7-propylpentadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate is CCCCCCCCC(CCC)CCCCCCOC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 7-propylpentadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The InChIKey is DDOUDNPCOLDOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H62O3/c1-9-11-12-13-14-17-21-28(20-10-2)22-18-15-16-19-25-38-32(36)24-23-29-26-30(34(3,4)5)33(37)31(27-29)35(6,7)8/h26-28,37H,9-25H2,1-8H3.
What are the key properties of 7-propylpentadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
7-propylpentadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate has a molecular weight of 530.88 g/mol, XLogP of 10.58, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-propylpentadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate is sourced from PubChem (CID 22561152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).