(1-methoxy-2,2-dimethylpropyl) 4,4-dimethylpentanoate

C13H26O3 — CID 123325340

IUPAC(1-methoxy-2,2-dimethylpropyl) 4,4-dimethylpentanoate
SMILESCOC(OC(=O)CCC(C)(C)C)C(C)(C)C
InChIInChI=1S/C13H26O3/c1-12(2,3)9-8-10(14)16-11(15-7)13(4,5)6/h11H,8-9H2,1-7H3
InChIKeyYOOUDCKDRJYNJC-UHFFFAOYSA-N
MW230.35 g/mol
LogP3.37
Rot. Bonds4

About (1-methoxy-2,2-dimethylpropyl) 4,4-dimethylpentanoate

(1-methoxy-2,2-dimethylpropyl) 4,4-dimethylpentanoate (PubChem CID 123325340) has the molecular formula C13H26O3 and a molecular weight of 230.35 g/mol. Its IUPAC name is (1-methoxy-2,2-dimethylpropyl) 4,4-dimethylpentanoate.

Molecular Properties

Compound Name(1-methoxy-2,2-dimethylpropyl) 4,4-dimethylpentanoate
PubChem CID123325340
Molecular FormulaC13H26O3
Molecular Weight230.35 g/mol
Exact Mass230.19
IUPAC Name(1-methoxy-2,2-dimethylpropyl) 4,4-dimethylpentanoate
SMILESCOC(OC(=O)CCC(C)(C)C)C(C)(C)C
InChIInChI=1S/C13H26O3/c1-12(2,3)9-8-10(14)16-11(15-7)13(4,5)6/h11H,8-9H2,1-7H3
InChIKeyYOOUDCKDRJYNJC-UHFFFAOYSA-N
XLogP3.37
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

butan-2-yl 4,4-dimethylpentanoate
CID 89192130
methyl acetate;methyl 4,4-dimethylpentanoate
CID 160958689
acetyl 4,4-dimethylpentanoate
CID 141030894
bis(3,3-dimethylbutan-2-yl) pentanedioate
CID 87993219
2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 4,4-dimethylpentanoate
CID 58409057
1,1-dimethoxy-2,5,5-trimethylhexan-2-ol
CID 66038611
CID 172713321
CID 172713321
2-[2-[2-(4,4-dimethylpentanoyloxy)ethoxy]ethoxy]ethyl 4,4-dimethylpentanoate
CID 90137650
(3S)-3-amino-2,7,7-trimethyloctan-4-one
CID 89201643
2,3-dihydroxypropyl 4,4-dimethylpentanoate
CID 87838530
(2R)-2-(4,4-dimethylpentanoylamino)-3-methylbutanoic acid
CID 119368120
2,2,2-trichloroethyl 4,4-dimethylpentanoate
CID 58459608

Frequently Asked Questions

What is the IUPAC name of (1-methoxy-2,2-dimethylpropyl) 4,4-dimethylpentanoate?
The IUPAC name of (1-methoxy-2,2-dimethylpropyl) 4,4-dimethylpentanoate (CID 123325340) is (1-methoxy-2,2-dimethylpropyl) 4,4-dimethylpentanoate.
What is the SMILES notation for (1-methoxy-2,2-dimethylpropyl) 4,4-dimethylpentanoate?
The canonical SMILES for (1-methoxy-2,2-dimethylpropyl) 4,4-dimethylpentanoate is COC(OC(=O)CCC(C)(C)C)C(C)(C)C.
What is the InChIKey of (1-methoxy-2,2-dimethylpropyl) 4,4-dimethylpentanoate?
The InChIKey is YOOUDCKDRJYNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O3/c1-12(2,3)9-8-10(14)16-11(15-7)13(4,5)6/h11H,8-9H2,1-7H3.
What are the key properties of (1-methoxy-2,2-dimethylpropyl) 4,4-dimethylpentanoate?
(1-methoxy-2,2-dimethylpropyl) 4,4-dimethylpentanoate has a molecular weight of 230.35 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methoxy-2,2-dimethylpropyl) 4,4-dimethylpentanoate is sourced from PubChem (CID 123325340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).