5,5-dimethyl-4-[2-[(2-propoxyacetyl)amino]ethyl]hexanoic acid

C15H29NO4 — CID 107938043

IUPAC5,5-dimethyl-4-[2-[(2-propoxyacetyl)amino]ethyl]hexanoic acid
SMILESCCCOCC(=O)NCCC(CCC(=O)O)C(C)(C)C
InChIInChI=1S/C15H29NO4/c1-5-10-20-11-13(17)16-9-8-12(15(2,3)4)6-7-14(18)19/h12H,5-11H2,1-4H3,(H,16,17)(H,18,19)
InChIKeyLXOJLDIOFFRVNX-UHFFFAOYSA-N
MW287.40 g/mol
LogP2.45
Rot. Bonds10

About 5,5-dimethyl-4-[2-[(2-propoxyacetyl)amino]ethyl]hexanoic acid

5,5-dimethyl-4-[2-[(2-propoxyacetyl)amino]ethyl]hexanoic acid (PubChem CID 107938043) has the molecular formula C15H29NO4 and a molecular weight of 287.40 g/mol. Its IUPAC name is 5,5-dimethyl-4-[2-[(2-propoxyacetyl)amino]ethyl]hexanoic acid.

Molecular Properties

Compound Name5,5-dimethyl-4-[2-[(2-propoxyacetyl)amino]ethyl]hexanoic acid
PubChem CID107938043
Molecular FormulaC15H29NO4
Molecular Weight287.40 g/mol
Exact Mass287.21
IUPAC Name5,5-dimethyl-4-[2-[(2-propoxyacetyl)amino]ethyl]hexanoic acid
SMILESCCCOCC(=O)NCCC(CCC(=O)O)C(C)(C)C
InChIInChI=1S/C15H29NO4/c1-5-10-20-11-13(17)16-9-8-12(15(2,3)4)6-7-14(18)19/h12H,5-11H2,1-4H3,(H,16,17)(H,18,19)
InChIKeyLXOJLDIOFFRVNX-UHFFFAOYSA-N
XLogP2.45
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 52.45
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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Related Compounds

N-(3-hydroxypentyl)-2-propoxyacetamide
CID 103774767
4-[2-[(2-amino-2-methylbutanoyl)amino]ethyl]-5,5-dimethylhexanoic acid
CID 79811017
N-(2-bromoethyl)-2-propoxyacetamide
CID 107941217
2-(2-propoxyethoxy)-N-propylacetamide
CID 149463198
4-[2-[[2-(aminomethyl)-3-methylbutanoyl]amino]ethyl]-5,5-dimethylhexanoic acid
CID 65227852
5,5-dimethyl-4-[2-(3-methylbut-2-enylcarbamoylamino)ethyl]hexanoic acid
CID 106191403
N-(11-oxododecyl)-2-propoxyacetamide
CID 20692360
4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxo-7-[2-[2-[[2-[2-(4-oxononadecoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]heptanoic acid
CID 157141662
N-methyl-2-[2-[2-[[2-[2-[2-[[2-(2-propoxyethoxy)acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetamide
CID 89101434
N-butyl-2-[2-[2-[[2-(2-propoxyethoxy)acetyl]amino]ethoxy]ethoxy]acetamide
CID 89176591
N-[2-(2-aminoethoxy)ethyl]-2-propoxyacetamide
CID 107941598
molecular hydrogen;N-[2-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxy]ethyl]-3-[2-[[2-[2-(2-propoxyethoxy)ethoxy]acetyl]amino]ethoxy]propanamide
CID 176953270

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-4-[2-[(2-propoxyacetyl)amino]ethyl]hexanoic acid?
The IUPAC name of 5,5-dimethyl-4-[2-[(2-propoxyacetyl)amino]ethyl]hexanoic acid (CID 107938043) is 5,5-dimethyl-4-[2-[(2-propoxyacetyl)amino]ethyl]hexanoic acid.
What is the SMILES notation for 5,5-dimethyl-4-[2-[(2-propoxyacetyl)amino]ethyl]hexanoic acid?
The canonical SMILES for 5,5-dimethyl-4-[2-[(2-propoxyacetyl)amino]ethyl]hexanoic acid is CCCOCC(=O)NCCC(CCC(=O)O)C(C)(C)C.
What is the InChIKey of 5,5-dimethyl-4-[2-[(2-propoxyacetyl)amino]ethyl]hexanoic acid?
The InChIKey is LXOJLDIOFFRVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO4/c1-5-10-20-11-13(17)16-9-8-12(15(2,3)4)6-7-14(18)19/h12H,5-11H2,1-4H3,(H,16,17)(H,18,19).
What are the key properties of 5,5-dimethyl-4-[2-[(2-propoxyacetyl)amino]ethyl]hexanoic acid?
5,5-dimethyl-4-[2-[(2-propoxyacetyl)amino]ethyl]hexanoic acid has a molecular weight of 287.40 g/mol, XLogP of 2.45, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-4-[2-[(2-propoxyacetyl)amino]ethyl]hexanoic acid is sourced from PubChem (CID 107938043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).