[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2,2-dimethylpropyl] 4-octoxybenzoate

C31H46O4 — CID 88749223

IUPAC[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2,2-dimethylpropyl] 4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)OCC(C)(C)Cc2cc(C)c(O)c(C(C)(C)C)c2)cc1
InChIInChI=1S/C31H46O4/c1-8-9-10-11-12-13-18-34-26-16-14-25(15-17-26)29(33)35-22-31(6,7)21-24-19-23(2)28(32)27(20-24)30(3,4)5/h14-17,19-20,32H,8-13,18,21-22H2,1-7H3
InChIKeyBBRZWTSUNWYWAJ-UHFFFAOYSA-N
MW482.71 g/mol
LogP8.16
Rot. Bonds13

About [3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2,2-dimethylpropyl] 4-octoxybenzoate

[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2,2-dimethylpropyl] 4-octoxybenzoate (PubChem CID 88749223) has the molecular formula C31H46O4 and a molecular weight of 482.71 g/mol. Its IUPAC name is [3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2,2-dimethylpropyl] 4-octoxybenzoate.

Molecular Properties

Compound Name[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2,2-dimethylpropyl] 4-octoxybenzoate
PubChem CID88749223
Molecular FormulaC31H46O4
Molecular Weight482.71 g/mol
Exact Mass482.34
IUPAC Name[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2,2-dimethylpropyl] 4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)OCC(C)(C)Cc2cc(C)c(O)c(C(C)(C)C)c2)cc1
InChIInChI=1S/C31H46O4/c1-8-9-10-11-12-13-18-34-26-16-14-25(15-17-26)29(33)35-22-31(6,7)21-24-19-23(2)28(32)27(20-24)30(3,4)5/h14-17,19-20,32H,8-13,18,21-22H2,1-7H3
InChIKeyBBRZWTSUNWYWAJ-UHFFFAOYSA-N
XLogP8.16
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.71
LogP ≤ 58.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2,2-dimethylpropyl] 4-octoxybenzoate with MolForge

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Related Compounds

[3-(4-decoxybenzoyl)oxy-2,2-bis[(4-decoxybenzoyl)oxymethyl]propyl] 4-decoxybenzoate
CID 100970929
tetradecyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 118862021
hexadecyl 3-tert-butyl-4-hydroxy-5-methylbenzoate
CID 20789149
ethyl 4-octoxybenzoate
CID 18955745
ethyl 4-decoxybenzoate
CID 3706251
octyl 4-[2-(4-tert-butylphenoxy)ethoxy]benzoate
CID 135297906
2-[2-[7-(3-tert-butyl-4-hydroxy-5-methylphenyl)heptanoyloxy]ethoxy]ethyl octadecanoate
CID 22766610
7-bromoheptyl 4-decoxybenzoate
CID 176548793
2-tert-butyl-4-(hexadecoxymethyl)-6-methylphenol
CID 87421552
2-methoxyethyl 4-decoxybenzoate
CID 54021370
ethyl 4-(4-pentoxyphenyl)benzoate
CID 70928367
ethyl 4-(2-octoxyethoxy)benzoate
CID 10064743

Frequently Asked Questions

What is the IUPAC name of [3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2,2-dimethylpropyl] 4-octoxybenzoate?
The IUPAC name of [3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2,2-dimethylpropyl] 4-octoxybenzoate (CID 88749223) is [3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2,2-dimethylpropyl] 4-octoxybenzoate.
What is the SMILES notation for [3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2,2-dimethylpropyl] 4-octoxybenzoate?
The canonical SMILES for [3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2,2-dimethylpropyl] 4-octoxybenzoate is CCCCCCCCOc1ccc(C(=O)OCC(C)(C)Cc2cc(C)c(O)c(C(C)(C)C)c2)cc1.
What is the InChIKey of [3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2,2-dimethylpropyl] 4-octoxybenzoate?
The InChIKey is BBRZWTSUNWYWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46O4/c1-8-9-10-11-12-13-18-34-26-16-14-25(15-17-26)29(33)35-22-31(6,7)21-24-19-23(2)28(32)27(20-24)30(3,4)5/h14-17,19-20,32H,8-13,18,21-22H2,1-7H3.
What are the key properties of [3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2,2-dimethylpropyl] 4-octoxybenzoate?
[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2,2-dimethylpropyl] 4-octoxybenzoate has a molecular weight of 482.71 g/mol, XLogP of 8.16, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2,2-dimethylpropyl] 4-octoxybenzoate is sourced from PubChem (CID 88749223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).