(3,4-ditert-butyl-2-hydroxy-5-octadecylphenyl) propanoate

C35H62O3 — CID 142703333

IUPAC(3,4-ditert-butyl-2-hydroxy-5-octadecylphenyl) propanoate
SMILESCCCCCCCCCCCCCCCCCCc1cc(OC(=O)CC)c(O)c(C(C)(C)C)c1C(C)(C)C
InChIInChI=1S/C35H62O3/c1-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-27-29(38-30(36)10-2)33(37)32(35(6,7)8)31(28)34(3,4)5/h27,37H,9-26H2,1-8H3
InChIKeyRPEDKDYUIYVTSI-UHFFFAOYSA-N
MW530.88 g/mol
LogP11.11
Rot. Bonds19

About (3,4-ditert-butyl-2-hydroxy-5-octadecylphenyl) propanoate

(3,4-ditert-butyl-2-hydroxy-5-octadecylphenyl) propanoate (PubChem CID 142703333) has the molecular formula C35H62O3 and a molecular weight of 530.88 g/mol. Its IUPAC name is (3,4-ditert-butyl-2-hydroxy-5-octadecylphenyl) propanoate.

Molecular Properties

Compound Name(3,4-ditert-butyl-2-hydroxy-5-octadecylphenyl) propanoate
PubChem CID142703333
Molecular FormulaC35H62O3
Molecular Weight530.88 g/mol
Exact Mass530.47
IUPAC Name(3,4-ditert-butyl-2-hydroxy-5-octadecylphenyl) propanoate
SMILESCCCCCCCCCCCCCCCCCCc1cc(OC(=O)CC)c(O)c(C(C)(C)C)c1C(C)(C)C
InChIInChI=1S/C35H62O3/c1-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-27-29(38-30(36)10-2)33(37)32(35(6,7)8)31(28)34(3,4)5/h27,37H,9-26H2,1-8H3
InChIKeyRPEDKDYUIYVTSI-UHFFFAOYSA-N
XLogP11.11
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 ≤ 511.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3,5-ditert-butyl-4-hydroxy-2,6-di(tridecyl)phenyl] propanoate
CID 175024052
(2-hexylphenyl) propanoate
CID 173224312
(3-octyl-2-propanoyloxyphenyl) propanoate
CID 90024469
(3,5-ditert-butyl-2-hydroxyphenyl) dodecanoate
CID 174769524
(3,5-ditert-butyl-2-hydroxyphenyl) decanoate
CID 174769108
2,3-ditert-butyl-4-heptylphenol
CID 141294760
[2-hydroxy-4,5-di(nonyl)-3-pentoxyphenyl] hydrogen carbonate
CID 87860062
(2-hydroxy-3-nonoxy-4,5-dipentylphenyl) hydrogen carbonate
CID 87860600
(3,5-ditert-butyl-2-hexyl-4-hydroxyphenyl)methylphosphonic acid
CID 20506876
2,3-ditert-butyl-6-octylphenol
CID 101292747
2-tert-butyl-3-nonylphenol
CID 150872346
octan-3-yl 3-(3,5-dibutyl-2-tert-butyl-4-hydroxyphenyl)propanoate
CID 151978690

Frequently Asked Questions

What is the IUPAC name of (3,4-ditert-butyl-2-hydroxy-5-octadecylphenyl) propanoate?
The IUPAC name of (3,4-ditert-butyl-2-hydroxy-5-octadecylphenyl) propanoate (CID 142703333) is (3,4-ditert-butyl-2-hydroxy-5-octadecylphenyl) propanoate.
What is the SMILES notation for (3,4-ditert-butyl-2-hydroxy-5-octadecylphenyl) propanoate?
The canonical SMILES for (3,4-ditert-butyl-2-hydroxy-5-octadecylphenyl) propanoate is CCCCCCCCCCCCCCCCCCc1cc(OC(=O)CC)c(O)c(C(C)(C)C)c1C(C)(C)C.
What is the InChIKey of (3,4-ditert-butyl-2-hydroxy-5-octadecylphenyl) propanoate?
The InChIKey is RPEDKDYUIYVTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H62O3/c1-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-27-29(38-30(36)10-2)33(37)32(35(6,7)8)31(28)34(3,4)5/h27,37H,9-26H2,1-8H3.
What are the key properties of (3,4-ditert-butyl-2-hydroxy-5-octadecylphenyl) propanoate?
(3,4-ditert-butyl-2-hydroxy-5-octadecylphenyl) propanoate has a molecular weight of 530.88 g/mol, XLogP of 11.11, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-ditert-butyl-2-hydroxy-5-octadecylphenyl) propanoate is sourced from PubChem (CID 142703333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).