[3,5-ditert-butyl-4-hydroxy-2,6-di(tridecyl)phenyl] propanoate

C43H78O3 — CID 175024052

IUPAC[3,5-ditert-butyl-4-hydroxy-2,6-di(tridecyl)phenyl] propanoate
SMILESCCCCCCCCCCCCCc1c(OC(=O)CC)c(CCCCCCCCCCCCC)c(C(C)(C)C)c(O)c1C(C)(C)C
InChIInChI=1S/C43H78O3/c1-10-13-15-17-19-21-23-25-27-29-31-33-35-38(42(4,5)6)40(45)39(43(7,8)9)36(41(35)46-37(44)12-3)34-32-30-28-26-24-22-20-18-16-14-11-2/h45H,10-34H2,1-9H3
InChIKeyOOVRYBDSYLSUSE-UHFFFAOYSA-N
MW643.09 g/mol
LogP14.01
Rot. Bonds26

About [3,5-ditert-butyl-4-hydroxy-2,6-di(tridecyl)phenyl] propanoate

[3,5-ditert-butyl-4-hydroxy-2,6-di(tridecyl)phenyl] propanoate (PubChem CID 175024052) has the molecular formula C43H78O3 and a molecular weight of 643.09 g/mol. Its IUPAC name is [3,5-ditert-butyl-4-hydroxy-2,6-di(tridecyl)phenyl] propanoate.

Molecular Properties

Compound Name[3,5-ditert-butyl-4-hydroxy-2,6-di(tridecyl)phenyl] propanoate
PubChem CID175024052
Molecular FormulaC43H78O3
Molecular Weight643.09 g/mol
Exact Mass642.60
IUPAC Name[3,5-ditert-butyl-4-hydroxy-2,6-di(tridecyl)phenyl] propanoate
SMILESCCCCCCCCCCCCCc1c(OC(=O)CC)c(CCCCCCCCCCCCC)c(C(C)(C)C)c(O)c1C(C)(C)C
InChIInChI=1S/C43H78O3/c1-10-13-15-17-19-21-23-25-27-29-31-33-35-38(42(4,5)6)40(45)39(43(7,8)9)36(41(35)46-37(44)12-3)34-32-30-28-26-24-22-20-18-16-14-11-2/h45H,10-34H2,1-9H3
InChIKeyOOVRYBDSYLSUSE-UHFFFAOYSA-N
XLogP14.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.09
LogP ≤ 514.01
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

(3,4-ditert-butyl-2-hydroxy-5-octadecylphenyl) propanoate
CID 142703333
tris[(3,5-ditert-butyl-4-hydroxy-2,6-dioctadecylphenyl)methyl] phosphate
CID 88767007
(3,5-ditert-butyl-2-hexyl-4-hydroxyphenyl)methylphosphonic acid
CID 20506876
(3-octyl-2-propanoyloxyphenyl) propanoate
CID 90024469
chromium(6+);tris(2,6-ditert-butyl-3-hexyl-4-(phosphonatomethyl)phenol)
CID 173427631
(3,4-diheptyl-2-hydroxy-5,6-diiodophenyl) hydrogen carbonate
CID 87859597
(2,6-ditert-butyl-4-methylphenyl) propanoate
CID 5105672
2-hydroxy-3-nonoxy-4-nonyl-5,6-dipentoxybenzoic acid
CID 87860667
[2-hydroxy-5,6-di(nonyl)-3,4-dioctoxyphenyl] hydrogen carbonate
CID 87860541
(2,3-diethoxy-6-hydroxy-4,5-dioctylphenyl) hydrogen carbonate
CID 87860048
(2-hexoxy-6-hydroxyphenyl) propanoate
CID 91538458
(2,3-dihexyl-6-hydroxy-4,5-dipropoxyphenyl) hydrogen carbonate
CID 87860372

Frequently Asked Questions

What is the IUPAC name of [3,5-ditert-butyl-4-hydroxy-2,6-di(tridecyl)phenyl] propanoate?
The IUPAC name of [3,5-ditert-butyl-4-hydroxy-2,6-di(tridecyl)phenyl] propanoate (CID 175024052) is [3,5-ditert-butyl-4-hydroxy-2,6-di(tridecyl)phenyl] propanoate.
What is the SMILES notation for [3,5-ditert-butyl-4-hydroxy-2,6-di(tridecyl)phenyl] propanoate?
The canonical SMILES for [3,5-ditert-butyl-4-hydroxy-2,6-di(tridecyl)phenyl] propanoate is CCCCCCCCCCCCCc1c(OC(=O)CC)c(CCCCCCCCCCCCC)c(C(C)(C)C)c(O)c1C(C)(C)C.
What is the InChIKey of [3,5-ditert-butyl-4-hydroxy-2,6-di(tridecyl)phenyl] propanoate?
The InChIKey is OOVRYBDSYLSUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H78O3/c1-10-13-15-17-19-21-23-25-27-29-31-33-35-38(42(4,5)6)40(45)39(43(7,8)9)36(41(35)46-37(44)12-3)34-32-30-28-26-24-22-20-18-16-14-11-2/h45H,10-34H2,1-9H3.
What are the key properties of [3,5-ditert-butyl-4-hydroxy-2,6-di(tridecyl)phenyl] propanoate?
[3,5-ditert-butyl-4-hydroxy-2,6-di(tridecyl)phenyl] propanoate has a molecular weight of 643.09 g/mol, XLogP of 14.01, 26 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-ditert-butyl-4-hydroxy-2,6-di(tridecyl)phenyl] propanoate is sourced from PubChem (CID 175024052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).