7-[2-ethyl-5-hydroxy-4-(2-nitrosoethyl)phenoxy]-2,2-dimethylheptanoic acid

C19H29NO5 — CID 54416416

IUPAC7-[2-ethyl-5-hydroxy-4-(2-nitrosoethyl)phenoxy]-2,2-dimethylheptanoic acid
SMILESCCc1cc(CCN=O)c(O)cc1OCCCCCC(C)(C)C(=O)O
InChIInChI=1S/C19H29NO5/c1-4-14-12-15(8-10-20-24)16(21)13-17(14)25-11-7-5-6-9-19(2,3)18(22)23/h12-13,21H,4-11H2,1-3H3,(H,22,23)
InChIKeyVXTIKWSCYBUDSQ-UHFFFAOYSA-N
MW351.44 g/mol
LogP4.31
Rot. Bonds12

About 7-[2-ethyl-5-hydroxy-4-(2-nitrosoethyl)phenoxy]-2,2-dimethylheptanoic acid

7-[2-ethyl-5-hydroxy-4-(2-nitrosoethyl)phenoxy]-2,2-dimethylheptanoic acid (PubChem CID 54416416) has the molecular formula C19H29NO5 and a molecular weight of 351.44 g/mol. Its IUPAC name is 7-[2-ethyl-5-hydroxy-4-(2-nitrosoethyl)phenoxy]-2,2-dimethylheptanoic acid.

Molecular Properties

Compound Name7-[2-ethyl-5-hydroxy-4-(2-nitrosoethyl)phenoxy]-2,2-dimethylheptanoic acid
PubChem CID54416416
Molecular FormulaC19H29NO5
Molecular Weight351.44 g/mol
Exact Mass351.20
IUPAC Name7-[2-ethyl-5-hydroxy-4-(2-nitrosoethyl)phenoxy]-2,2-dimethylheptanoic acid
SMILESCCc1cc(CCN=O)c(O)cc1OCCCCCC(C)(C)C(=O)O
InChIInChI=1S/C19H29NO5/c1-4-14-12-15(8-10-20-24)16(21)13-17(14)25-11-7-5-6-9-19(2,3)18(22)23/h12-13,21H,4-11H2,1-3H3,(H,22,23)
InChIKeyVXTIKWSCYBUDSQ-UHFFFAOYSA-N
XLogP4.31
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[5-(5-carboxy-5-methylhexyl)-2,4-dihydroxyphenyl]-2,2-dimethylhexanoic acid
CID 155596302
8-[2-(7-carboxy-7-methyloctyl)-4,5-dihydroxyphenyl]-2,2-dimethyloctanoic acid
CID 155771079
8-[5-(7-carboxy-7-methyloctyl)-2,3,4-trimethylphenyl]-2,2-dimethyloctanoic acid
CID 155596473
7-[3-(5-carboxy-5-methylhexyl)-4-hydroxyphenyl]-2,2-dimethylheptanoic acid
CID 155596139
6-(4-acetyl-2-ethyl-5-hydroxyphenoxy)-2,2-dimethylhexanenitrile
CID 15747301
5-(2-aminophenoxy)-2,2-dimethylpentanoic acid
CID 22155553
6-(3,4-difluorophenoxy)-2,2-dimethylhexanoic acid
CID 106714320
8-[3-(7-carboxy-7-methyloctyl)-4,5-dihydroxyphenyl]-2,2-dimethyloctanoic acid
CID 155596392
7-[3-(6-carboxy-6-methylheptyl)phenyl]-2,2-dimethylheptanoic acid
CID 155770738
8-[2-(6-carboxy-6-methylheptyl)phenyl]-2,2-dimethyloctanoic acid;7-[2-(5-carboxy-5-methylhexyl)phenyl]-2,2-dimethylheptanoic acid;6-[2-(5-carboxy-5-methylhexyl)phenyl]-2,2-dimethylhexanoic acid;8-[2-(7-carboxy-7-methyloctyl)phenyl]-2,2-dimethyloctanoic acid;5-[2-(4-carboxy-4-methylpentyl)phenyl]-2,2-dimethylpentanoic acid;methane
CID 167622664
5-(2-bromophenoxy)-2,2-dimethylpentanoic acid
CID 65260015
7-[2-(5-carboxy-5-methylhexyl)-3,4,6-trihydroxyphenyl]-2,2-dimethylheptanoic acid
CID 155770784

Frequently Asked Questions

What is the IUPAC name of 7-[2-ethyl-5-hydroxy-4-(2-nitrosoethyl)phenoxy]-2,2-dimethylheptanoic acid?
The IUPAC name of 7-[2-ethyl-5-hydroxy-4-(2-nitrosoethyl)phenoxy]-2,2-dimethylheptanoic acid (CID 54416416) is 7-[2-ethyl-5-hydroxy-4-(2-nitrosoethyl)phenoxy]-2,2-dimethylheptanoic acid.
What is the SMILES notation for 7-[2-ethyl-5-hydroxy-4-(2-nitrosoethyl)phenoxy]-2,2-dimethylheptanoic acid?
The canonical SMILES for 7-[2-ethyl-5-hydroxy-4-(2-nitrosoethyl)phenoxy]-2,2-dimethylheptanoic acid is CCc1cc(CCN=O)c(O)cc1OCCCCCC(C)(C)C(=O)O.
What is the InChIKey of 7-[2-ethyl-5-hydroxy-4-(2-nitrosoethyl)phenoxy]-2,2-dimethylheptanoic acid?
The InChIKey is VXTIKWSCYBUDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO5/c1-4-14-12-15(8-10-20-24)16(21)13-17(14)25-11-7-5-6-9-19(2,3)18(22)23/h12-13,21H,4-11H2,1-3H3,(H,22,23).
What are the key properties of 7-[2-ethyl-5-hydroxy-4-(2-nitrosoethyl)phenoxy]-2,2-dimethylheptanoic acid?
7-[2-ethyl-5-hydroxy-4-(2-nitrosoethyl)phenoxy]-2,2-dimethylheptanoic acid has a molecular weight of 351.44 g/mol, XLogP of 4.31, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-ethyl-5-hydroxy-4-(2-nitrosoethyl)phenoxy]-2,2-dimethylheptanoic acid is sourced from PubChem (CID 54416416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).