[2-[2-[4-(4-ethyl-2,2,5,5-tetramethylhexan-3-yl)phenoxy]ethoxy]-5-methyl-3-(nitrosomethyl)phenyl]methanol

C29H43NO4 — CID 123316972

IUPAC[2-[2-[4-(4-ethyl-2,2,5,5-tetramethylhexan-3-yl)phenoxy]ethoxy]-5-methyl-3-(nitrosomethyl)phenyl]methanol
SMILESCCC(C(c1ccc(OCCOc2c(CO)cc(C)cc2CN=O)cc1)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C29H43NO4/c1-9-25(28(3,4)5)26(29(6,7)8)21-10-12-24(13-11-21)33-14-15-34-27-22(18-30-32)16-20(2)17-23(27)19-31/h10-13,16-17,25-26,31H,9,14-15,18-19H2,1-8H3
InChIKeyFKOYOCNQQKTVQE-UHFFFAOYSA-N
MW469.67 g/mol
LogP7.41
Rot. Bonds11

About [2-[2-[4-(4-ethyl-2,2,5,5-tetramethylhexan-3-yl)phenoxy]ethoxy]-5-methyl-3-(nitrosomethyl)phenyl]methanol

[2-[2-[4-(4-ethyl-2,2,5,5-tetramethylhexan-3-yl)phenoxy]ethoxy]-5-methyl-3-(nitrosomethyl)phenyl]methanol (PubChem CID 123316972) has the molecular formula C29H43NO4 and a molecular weight of 469.67 g/mol. Its IUPAC name is [2-[2-[4-(4-ethyl-2,2,5,5-tetramethylhexan-3-yl)phenoxy]ethoxy]-5-methyl-3-(nitrosomethyl)phenyl]methanol.

Molecular Properties

Compound Name[2-[2-[4-(4-ethyl-2,2,5,5-tetramethylhexan-3-yl)phenoxy]ethoxy]-5-methyl-3-(nitrosomethyl)phenyl]methanol
PubChem CID123316972
Molecular FormulaC29H43NO4
Molecular Weight469.67 g/mol
Exact Mass469.32
IUPAC Name[2-[2-[4-(4-ethyl-2,2,5,5-tetramethylhexan-3-yl)phenoxy]ethoxy]-5-methyl-3-(nitrosomethyl)phenyl]methanol
SMILESCCC(C(c1ccc(OCCOc2c(CO)cc(C)cc2CN=O)cc1)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C29H43NO4/c1-9-25(28(3,4)5)26(29(6,7)8)21-10-12-24(13-11-21)33-14-15-34-27-22(18-30-32)16-20(2)17-23(27)19-31/h10-13,16-17,25-26,31H,9,14-15,18-19H2,1-8H3
InChIKeyFKOYOCNQQKTVQE-UHFFFAOYSA-N
XLogP7.41
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.67
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2-[4-(4-ethyl-2,2,5,5-tetramethylhexan-3-yl)phenoxy]ethoxy]-5-methyl-3-(nitrosomethyl)phenyl]methanol?
The IUPAC name of [2-[2-[4-(4-ethyl-2,2,5,5-tetramethylhexan-3-yl)phenoxy]ethoxy]-5-methyl-3-(nitrosomethyl)phenyl]methanol (CID 123316972) is [2-[2-[4-(4-ethyl-2,2,5,5-tetramethylhexan-3-yl)phenoxy]ethoxy]-5-methyl-3-(nitrosomethyl)phenyl]methanol.
What is the SMILES notation for [2-[2-[4-(4-ethyl-2,2,5,5-tetramethylhexan-3-yl)phenoxy]ethoxy]-5-methyl-3-(nitrosomethyl)phenyl]methanol?
The canonical SMILES for [2-[2-[4-(4-ethyl-2,2,5,5-tetramethylhexan-3-yl)phenoxy]ethoxy]-5-methyl-3-(nitrosomethyl)phenyl]methanol is CCC(C(c1ccc(OCCOc2c(CO)cc(C)cc2CN=O)cc1)C(C)(C)C)C(C)(C)C.
What is the InChIKey of [2-[2-[4-(4-ethyl-2,2,5,5-tetramethylhexan-3-yl)phenoxy]ethoxy]-5-methyl-3-(nitrosomethyl)phenyl]methanol?
The InChIKey is FKOYOCNQQKTVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43NO4/c1-9-25(28(3,4)5)26(29(6,7)8)21-10-12-24(13-11-21)33-14-15-34-27-22(18-30-32)16-20(2)17-23(27)19-31/h10-13,16-17,25-26,31H,9,14-15,18-19H2,1-8H3.
What are the key properties of [2-[2-[4-(4-ethyl-2,2,5,5-tetramethylhexan-3-yl)phenoxy]ethoxy]-5-methyl-3-(nitrosomethyl)phenyl]methanol?
[2-[2-[4-(4-ethyl-2,2,5,5-tetramethylhexan-3-yl)phenoxy]ethoxy]-5-methyl-3-(nitrosomethyl)phenyl]methanol has a molecular weight of 469.67 g/mol, XLogP of 7.41, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[4-(4-ethyl-2,2,5,5-tetramethylhexan-3-yl)phenoxy]ethoxy]-5-methyl-3-(nitrosomethyl)phenyl]methanol is sourced from PubChem (CID 123316972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).