(3-tert-butyl-6-hydroxy-2,2,8-trimethylnonan-3-yl) 2-phenylpropanoate

C25H42O3 — CID 175260381

IUPAC(3-tert-butyl-6-hydroxy-2,2,8-trimethylnonan-3-yl) 2-phenylpropanoate
SMILESCC(C)CC(O)CCC(OC(=O)C(C)c1ccccc1)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C25H42O3/c1-18(2)17-21(26)15-16-25(23(4,5)6,24(7,8)9)28-22(27)19(3)20-13-11-10-12-14-20/h10-14,18-19,21,26H,15-17H2,1-9H3
InChIKeyLJLSESODHHVJGF-UHFFFAOYSA-N
MW390.61 g/mol
LogP6.35
Rot. Bonds8

About (3-tert-butyl-6-hydroxy-2,2,8-trimethylnonan-3-yl) 2-phenylpropanoate

(3-tert-butyl-6-hydroxy-2,2,8-trimethylnonan-3-yl) 2-phenylpropanoate (PubChem CID 175260381) has the molecular formula C25H42O3 and a molecular weight of 390.61 g/mol. Its IUPAC name is (3-tert-butyl-6-hydroxy-2,2,8-trimethylnonan-3-yl) 2-phenylpropanoate.

Molecular Properties

Compound Name(3-tert-butyl-6-hydroxy-2,2,8-trimethylnonan-3-yl) 2-phenylpropanoate
PubChem CID175260381
Molecular FormulaC25H42O3
Molecular Weight390.61 g/mol
Exact Mass390.31
IUPAC Name(3-tert-butyl-6-hydroxy-2,2,8-trimethylnonan-3-yl) 2-phenylpropanoate
SMILESCC(C)CC(O)CCC(OC(=O)C(C)c1ccccc1)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C25H42O3/c1-18(2)17-21(26)15-16-25(23(4,5)6,24(7,8)9)28-22(27)19(3)20-13-11-10-12-14-20/h10-14,18-19,21,26H,15-17H2,1-9H3
InChIKeyLJLSESODHHVJGF-UHFFFAOYSA-N
XLogP6.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.61
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-hydroxy-19,19-dimethylicosyl) 2-phenylpropanoate
CID 175014468
2-hydroxypentyl 2-phenylpropanoate
CID 168936674
7-methoxy-7-methyl-2-phenyloctan-4-ol
CID 103035120
ethyl (2S)-2-phenylpropanoate
CID 7204861
1-phenylpropyl 2-phenylpropanoate
CID 174489936
benzhydryl (2S)-2-hydroxy-4-methylpentanoate
CID 10266710
2,2,2-trifluoroethyl (2S)-2-phenylpropanoate
CID 100921742
ethyl 2-[hydroxy(phenyl)methyl]sulfanyl-4-methylpentanoate
CID 139694287
(4R)-2-methyl-6-phenylheptan-4-ol
CID 135043417
propyl (2R)-2-phenylpropanoate
CID 14926551
[(1R)-3-methyl-1-phenylbutyl] benzoate
CID 15503412
(2-methyl-5-phenylhexan-2-yl) carbamate
CID 174566123

Frequently Asked Questions

What is the IUPAC name of (3-tert-butyl-6-hydroxy-2,2,8-trimethylnonan-3-yl) 2-phenylpropanoate?
The IUPAC name of (3-tert-butyl-6-hydroxy-2,2,8-trimethylnonan-3-yl) 2-phenylpropanoate (CID 175260381) is (3-tert-butyl-6-hydroxy-2,2,8-trimethylnonan-3-yl) 2-phenylpropanoate.
What is the SMILES notation for (3-tert-butyl-6-hydroxy-2,2,8-trimethylnonan-3-yl) 2-phenylpropanoate?
The canonical SMILES for (3-tert-butyl-6-hydroxy-2,2,8-trimethylnonan-3-yl) 2-phenylpropanoate is CC(C)CC(O)CCC(OC(=O)C(C)c1ccccc1)(C(C)(C)C)C(C)(C)C.
What is the InChIKey of (3-tert-butyl-6-hydroxy-2,2,8-trimethylnonan-3-yl) 2-phenylpropanoate?
The InChIKey is LJLSESODHHVJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O3/c1-18(2)17-21(26)15-16-25(23(4,5)6,24(7,8)9)28-22(27)19(3)20-13-11-10-12-14-20/h10-14,18-19,21,26H,15-17H2,1-9H3.
What are the key properties of (3-tert-butyl-6-hydroxy-2,2,8-trimethylnonan-3-yl) 2-phenylpropanoate?
(3-tert-butyl-6-hydroxy-2,2,8-trimethylnonan-3-yl) 2-phenylpropanoate has a molecular weight of 390.61 g/mol, XLogP of 6.35, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butyl-6-hydroxy-2,2,8-trimethylnonan-3-yl) 2-phenylpropanoate is sourced from PubChem (CID 175260381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).