7-(4-amino-3,3-dimethylbutoxy)-7-methyloctanoic acid

C15H31NO3 — CID 163526340

IUPAC7-(4-amino-3,3-dimethylbutoxy)-7-methyloctanoic acid
SMILESCC(C)(CN)CCOC(C)(C)CCCCCC(=O)O
InChIInChI=1S/C15H31NO3/c1-14(2,12-16)10-11-19-15(3,4)9-7-5-6-8-13(17)18/h5-12,16H2,1-4H3,(H,17,18)
InChIKeyDPCAKRLORDKWHK-UHFFFAOYSA-N
MW273.42 g/mol
LogP3.19
Rot. Bonds11

About 7-(4-amino-3,3-dimethylbutoxy)-7-methyloctanoic acid

7-(4-amino-3,3-dimethylbutoxy)-7-methyloctanoic acid (PubChem CID 163526340) has the molecular formula C15H31NO3 and a molecular weight of 273.42 g/mol. Its IUPAC name is 7-(4-amino-3,3-dimethylbutoxy)-7-methyloctanoic acid.

Molecular Properties

Compound Name7-(4-amino-3,3-dimethylbutoxy)-7-methyloctanoic acid
PubChem CID163526340
Molecular FormulaC15H31NO3
Molecular Weight273.42 g/mol
Exact Mass273.23
IUPAC Name7-(4-amino-3,3-dimethylbutoxy)-7-methyloctanoic acid
SMILESCC(C)(CN)CCOC(C)(C)CCCCCC(=O)O
InChIInChI=1S/C15H31NO3/c1-14(2,12-16)10-11-19-15(3,4)9-7-5-6-8-13(17)18/h5-12,16H2,1-4H3,(H,17,18)
InChIKeyDPCAKRLORDKWHK-UHFFFAOYSA-N
XLogP3.19
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 7-(4-amino-3,3-dimethylbutoxy)-7-methyloctanoic acid?
The IUPAC name of 7-(4-amino-3,3-dimethylbutoxy)-7-methyloctanoic acid (CID 163526340) is 7-(4-amino-3,3-dimethylbutoxy)-7-methyloctanoic acid.
What is the SMILES notation for 7-(4-amino-3,3-dimethylbutoxy)-7-methyloctanoic acid?
The canonical SMILES for 7-(4-amino-3,3-dimethylbutoxy)-7-methyloctanoic acid is CC(C)(CN)CCOC(C)(C)CCCCCC(=O)O.
What is the InChIKey of 7-(4-amino-3,3-dimethylbutoxy)-7-methyloctanoic acid?
The InChIKey is DPCAKRLORDKWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NO3/c1-14(2,12-16)10-11-19-15(3,4)9-7-5-6-8-13(17)18/h5-12,16H2,1-4H3,(H,17,18).
What are the key properties of 7-(4-amino-3,3-dimethylbutoxy)-7-methyloctanoic acid?
7-(4-amino-3,3-dimethylbutoxy)-7-methyloctanoic acid has a molecular weight of 273.42 g/mol, XLogP of 3.19, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-amino-3,3-dimethylbutoxy)-7-methyloctanoic acid is sourced from PubChem (CID 163526340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).