2-[1-(1-decoxypropan-2-yloxy)propan-2-ylamino]acetic acid

C18H37NO4 — CID 71410059

IUPAC2-[1-(1-decoxypropan-2-yloxy)propan-2-ylamino]acetic acid
SMILESCCCCCCCCCCOCC(C)OCC(C)NCC(=O)O
InChIInChI=1S/C18H37NO4/c1-4-5-6-7-8-9-10-11-12-22-15-17(3)23-14-16(2)19-13-18(20)21/h16-17,19H,4-15H2,1-3H3,(H,20,21)
InChIKeyNSPCJMWKUVABLT-UHFFFAOYSA-N
MW331.50 g/mol
LogP3.61
Rot. Bonds17

About 2-[1-(1-decoxypropan-2-yloxy)propan-2-ylamino]acetic acid

2-[1-(1-decoxypropan-2-yloxy)propan-2-ylamino]acetic acid (PubChem CID 71410059) has the molecular formula C18H37NO4 and a molecular weight of 331.50 g/mol. Its IUPAC name is 2-[1-(1-decoxypropan-2-yloxy)propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[1-(1-decoxypropan-2-yloxy)propan-2-ylamino]acetic acid
PubChem CID71410059
Molecular FormulaC18H37NO4
Molecular Weight331.50 g/mol
Exact Mass331.27
IUPAC Name2-[1-(1-decoxypropan-2-yloxy)propan-2-ylamino]acetic acid
SMILESCCCCCCCCCCOCC(C)OCC(C)NCC(=O)O
InChIInChI=1S/C18H37NO4/c1-4-5-6-7-8-9-10-11-12-22-15-17(3)23-14-16(2)19-13-18(20)21/h16-17,19H,4-15H2,1-3H3,(H,20,21)
InChIKeyNSPCJMWKUVABLT-UHFFFAOYSA-N
XLogP3.61
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.50
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1-hexoxypropan-2-yloxy)propan-2-ol
CID 22182175
1-[1-[1-[1-(1-hexoxypropan-2-yloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]decane
CID 150016958
1-[2-(2-decoxypropoxy)propoxy]decane
CID 19693399
1-(2-hexoxypropoxy)hexane
CID 71353992
1-(1-tetradecoxypropan-2-yloxy)propan-2-yl propanoate
CID 121494098
1-[1-(1-heptoxypropan-2-yloxy)propan-2-yloxy]propan-2-ol
CID 90302179
sodium 2-[1-[1-[1-[1-[1-[1-[1-[1-[1-[1-[1-[1-[1-(1-dodecoxypropan-2-yloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]acetate
CID 175685080
2-(1-octoxypropan-2-yloxy)ethanol
CID 59000352
1-pentoxypropan-2-yl acetate
CID 87356806
2-methyl-1-(1-octoxypropan-2-yloxy)decane
CID 23399371
1-(2-propoxypropoxy)pentane
CID 22002926
1-[1-(1-propoxypropan-2-yloxy)propan-2-yloxy]hexane
CID 57074955

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-decoxypropan-2-yloxy)propan-2-ylamino]acetic acid?
The IUPAC name of 2-[1-(1-decoxypropan-2-yloxy)propan-2-ylamino]acetic acid (CID 71410059) is 2-[1-(1-decoxypropan-2-yloxy)propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[1-(1-decoxypropan-2-yloxy)propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[1-(1-decoxypropan-2-yloxy)propan-2-ylamino]acetic acid is CCCCCCCCCCOCC(C)OCC(C)NCC(=O)O.
What is the InChIKey of 2-[1-(1-decoxypropan-2-yloxy)propan-2-ylamino]acetic acid?
The InChIKey is NSPCJMWKUVABLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37NO4/c1-4-5-6-7-8-9-10-11-12-22-15-17(3)23-14-16(2)19-13-18(20)21/h16-17,19H,4-15H2,1-3H3,(H,20,21).
What are the key properties of 2-[1-(1-decoxypropan-2-yloxy)propan-2-ylamino]acetic acid?
2-[1-(1-decoxypropan-2-yloxy)propan-2-ylamino]acetic acid has a molecular weight of 331.50 g/mol, XLogP of 3.61, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-decoxypropan-2-yloxy)propan-2-ylamino]acetic acid is sourced from PubChem (CID 71410059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).