6-methylheptyl 3-tert-butyl-3-(4-hydroxyphenyl)-4,4-dimethylpentanoate

C25H42O3 — CID 175136112

IUPAC6-methylheptyl 3-tert-butyl-3-(4-hydroxyphenyl)-4,4-dimethylpentanoate
SMILESCC(C)CCCCCOC(=O)CC(c1ccc(O)cc1)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C25H42O3/c1-19(2)12-10-9-11-17-28-22(27)18-25(23(3,4)5,24(6,7)8)20-13-15-21(26)16-14-20/h13-16,19,26H,9-12,17-18H2,1-8H3
InChIKeyMCUIMCQTOUXIQE-UHFFFAOYSA-N
MW390.61 g/mol
LogP6.87
Rot. Bonds9

About 6-methylheptyl 3-tert-butyl-3-(4-hydroxyphenyl)-4,4-dimethylpentanoate

6-methylheptyl 3-tert-butyl-3-(4-hydroxyphenyl)-4,4-dimethylpentanoate (PubChem CID 175136112) has the molecular formula C25H42O3 and a molecular weight of 390.61 g/mol. Its IUPAC name is 6-methylheptyl 3-tert-butyl-3-(4-hydroxyphenyl)-4,4-dimethylpentanoate.

Molecular Properties

Compound Name6-methylheptyl 3-tert-butyl-3-(4-hydroxyphenyl)-4,4-dimethylpentanoate
PubChem CID175136112
Molecular FormulaC25H42O3
Molecular Weight390.61 g/mol
Exact Mass390.31
IUPAC Name6-methylheptyl 3-tert-butyl-3-(4-hydroxyphenyl)-4,4-dimethylpentanoate
SMILESCC(C)CCCCCOC(=O)CC(c1ccc(O)cc1)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C25H42O3/c1-19(2)12-10-9-11-17-28-22(27)18-25(23(3,4)5,24(6,7)8)20-13-15-21(26)16-14-20/h13-16,19,26H,9-12,17-18H2,1-8H3
InChIKeyMCUIMCQTOUXIQE-UHFFFAOYSA-N
XLogP6.87
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.61
LogP ≤ 56.87
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

15-methylhexadecyl 4-methylpentanoate
CID 175048377
12-methyltridecyl 4-methylpentanoate
CID 175056359
4-methylpentyl 2-(4-hydroxyanilino)acetate
CID 61303683
bis(6-methylheptyl) 4-tert-butylbenzene-1,2-dicarboxylate
CID 23502171
bis(16-methylheptadecyl) 2,2-dihydroxybutanedioate
CID 87276617
2-hydroxy-4-(8-methylnonoxy)-2-[2-(8-methylnonoxy)-2-oxoethyl]-4-oxobutanoic acid
CID 14228650
bis(6-methylheptyl) propanedioate
CID 141192474
2,6-ditert-butylphenol;6-methylheptyl propanoate
CID 175093324
bis(5-methylhexyl) nonanedioate
CID 134283781
9-methyldecyl 13-methyltetradecanoate
CID 139914399
10-methylundecyl 9-methyldecanoate
CID 139914472
bis(18-methylnonadecyl) dodecanedioate
CID 57370184

Frequently Asked Questions

What is the IUPAC name of 6-methylheptyl 3-tert-butyl-3-(4-hydroxyphenyl)-4,4-dimethylpentanoate?
The IUPAC name of 6-methylheptyl 3-tert-butyl-3-(4-hydroxyphenyl)-4,4-dimethylpentanoate (CID 175136112) is 6-methylheptyl 3-tert-butyl-3-(4-hydroxyphenyl)-4,4-dimethylpentanoate.
What is the SMILES notation for 6-methylheptyl 3-tert-butyl-3-(4-hydroxyphenyl)-4,4-dimethylpentanoate?
The canonical SMILES for 6-methylheptyl 3-tert-butyl-3-(4-hydroxyphenyl)-4,4-dimethylpentanoate is CC(C)CCCCCOC(=O)CC(c1ccc(O)cc1)(C(C)(C)C)C(C)(C)C.
What is the InChIKey of 6-methylheptyl 3-tert-butyl-3-(4-hydroxyphenyl)-4,4-dimethylpentanoate?
The InChIKey is MCUIMCQTOUXIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O3/c1-19(2)12-10-9-11-17-28-22(27)18-25(23(3,4)5,24(6,7)8)20-13-15-21(26)16-14-20/h13-16,19,26H,9-12,17-18H2,1-8H3.
What are the key properties of 6-methylheptyl 3-tert-butyl-3-(4-hydroxyphenyl)-4,4-dimethylpentanoate?
6-methylheptyl 3-tert-butyl-3-(4-hydroxyphenyl)-4,4-dimethylpentanoate has a molecular weight of 390.61 g/mol, XLogP of 6.87, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylheptyl 3-tert-butyl-3-(4-hydroxyphenyl)-4,4-dimethylpentanoate is sourced from PubChem (CID 175136112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).