5-(3-methoxy-3-methylbutoxy)-2,2-dimethylpentanoic acid

C13H26O4 — CID 106668336

IUPAC5-(3-methoxy-3-methylbutoxy)-2,2-dimethylpentanoic acid
SMILESCOC(C)(C)CCOCCCC(C)(C)C(=O)O
InChIInChI=1S/C13H26O4/c1-12(2,11(14)15)7-6-9-17-10-8-13(3,4)16-5/h6-10H2,1-5H3,(H,14,15)
InChIKeyATWWFFCKNYTKIM-UHFFFAOYSA-N
MW246.35 g/mol
LogP2.71
Rot. Bonds9

About 5-(3-methoxy-3-methylbutoxy)-2,2-dimethylpentanoic acid

5-(3-methoxy-3-methylbutoxy)-2,2-dimethylpentanoic acid (PubChem CID 106668336) has the molecular formula C13H26O4 and a molecular weight of 246.35 g/mol. Its IUPAC name is 5-(3-methoxy-3-methylbutoxy)-2,2-dimethylpentanoic acid.

Molecular Properties

Compound Name5-(3-methoxy-3-methylbutoxy)-2,2-dimethylpentanoic acid
PubChem CID106668336
Molecular FormulaC13H26O4
Molecular Weight246.35 g/mol
Exact Mass246.18
IUPAC Name5-(3-methoxy-3-methylbutoxy)-2,2-dimethylpentanoic acid
SMILESCOC(C)(C)CCOCCCC(C)(C)C(=O)O
InChIInChI=1S/C13H26O4/c1-12(2,11(14)15)7-6-9-17-10-8-13(3,4)16-5/h6-10H2,1-5H3,(H,14,15)
InChIKeyATWWFFCKNYTKIM-UHFFFAOYSA-N
XLogP2.71
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-3-(3-methoxy-3-methylbutoxy)-2-methylpropanoic acid
CID 106664715
4-[2-(2-butoxyethoxy)ethoxy]-2,2-dimethylbutanoic acid
CID 104565005
2,2-dimethyl-5-pent-4-enoxypentanoic acid
CID 79114949
2,2-dimethyl-6-(2-propoxyethoxy)hexanoic acid
CID 106714362
4-(3-methoxy-3-methylbutoxy)butan-2-one
CID 58421309
calcium;6-(5-carboxy-5-methylhexoxy)-2,2-dimethylhexanoate;methane
CID 158008007
2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]hexanoic acid
CID 106714396
3-(3-methoxy-3-methylbutoxy)propan-1-amine
CID 103034470
2,2-dimethyl-3-(4,4,4-trifluorobutoxy)propanoic acid
CID 82788319
5-(3-methoxy-3-methylbutoxy)-2-methyl-2-(propan-2-ylamino)pentanamide
CID 106666736
5-(3-methoxy-3-methylbutoxy)-2-methyl-2-(propylamino)pentanamide
CID 106666735
2-amino-2-ethyl-5-(3-methoxy-3-methylbutoxy)pentan-1-ol
CID 106810758

Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxy-3-methylbutoxy)-2,2-dimethylpentanoic acid?
The IUPAC name of 5-(3-methoxy-3-methylbutoxy)-2,2-dimethylpentanoic acid (CID 106668336) is 5-(3-methoxy-3-methylbutoxy)-2,2-dimethylpentanoic acid.
What is the SMILES notation for 5-(3-methoxy-3-methylbutoxy)-2,2-dimethylpentanoic acid?
The canonical SMILES for 5-(3-methoxy-3-methylbutoxy)-2,2-dimethylpentanoic acid is COC(C)(C)CCOCCCC(C)(C)C(=O)O.
What is the InChIKey of 5-(3-methoxy-3-methylbutoxy)-2,2-dimethylpentanoic acid?
The InChIKey is ATWWFFCKNYTKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O4/c1-12(2,11(14)15)7-6-9-17-10-8-13(3,4)16-5/h6-10H2,1-5H3,(H,14,15).
What are the key properties of 5-(3-methoxy-3-methylbutoxy)-2,2-dimethylpentanoic acid?
5-(3-methoxy-3-methylbutoxy)-2,2-dimethylpentanoic acid has a molecular weight of 246.35 g/mol, XLogP of 2.71, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxy-3-methylbutoxy)-2,2-dimethylpentanoic acid is sourced from PubChem (CID 106668336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).