methyl 2,2-dimethyl-3-(4-methylpentoxy)propanoate

C12H24O3 — CID 79623214

IUPACmethyl 2,2-dimethyl-3-(4-methylpentoxy)propanoate
SMILESCOC(=O)C(C)(C)COCCCC(C)C
InChIInChI=1S/C12H24O3/c1-10(2)7-6-8-15-9-12(3,4)11(13)14-5/h10H,6-9H2,1-5H3
InChIKeyDNSHWHCRLUPOPE-UHFFFAOYSA-N
MW216.32 g/mol
LogP2.64
Rot. Bonds7

About methyl 2,2-dimethyl-3-(4-methylpentoxy)propanoate

methyl 2,2-dimethyl-3-(4-methylpentoxy)propanoate (PubChem CID 79623214) has the molecular formula C12H24O3 and a molecular weight of 216.32 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-(4-methylpentoxy)propanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-(4-methylpentoxy)propanoate
PubChem CID79623214
Molecular FormulaC12H24O3
Molecular Weight216.32 g/mol
Exact Mass216.17
IUPAC Namemethyl 2,2-dimethyl-3-(4-methylpentoxy)propanoate
SMILESCOC(=O)C(C)(C)COCCCC(C)C
InChIInChI=1S/C12H24O3/c1-10(2)7-6-8-15-9-12(3,4)11(13)14-5/h10H,6-9H2,1-5H3
InChIKeyDNSHWHCRLUPOPE-UHFFFAOYSA-N
XLogP2.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[3-(2-methoxyethoxy)propoxy]-2,2-dimethylpropanoate
CID 103400749
methyl 3-butoxy-2,2-dimethylpropanoate
CID 79623220
methyl 2,2-dimethyl-3-[2-(methylamino)ethoxy]propanoate
CID 106939453
3,3-dimethyl-1-[2-(4-methylpentoxy)ethoxy]butan-2-one
CID 169040434
1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-methylpentane
CID 58473516
2-methyl-1-(4-methylpentoxy)propan-2-amine
CID 83158586
4-methyl-1-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]pentane
CID 58371353
5-(4-methylpentoxy)pentan-2-one
CID 43793745
N-[2-(4-methylpentoxy)ethyl]acetamide
CID 138727622
methyl 2-(aminomethyl)-2,6-dimethylheptanoate
CID 106487907
2-methyl-3-(4-methylpentoxy)-2-(propan-2-ylamino)propan-1-ol
CID 64803162
2-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]-N-(4-methylpentyl)acetamide
CID 166012960

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-3-(4-methylpentoxy)propanoate?
The IUPAC name of methyl 2,2-dimethyl-3-(4-methylpentoxy)propanoate (CID 79623214) is methyl 2,2-dimethyl-3-(4-methylpentoxy)propanoate.
What is the SMILES notation for methyl 2,2-dimethyl-3-(4-methylpentoxy)propanoate?
The canonical SMILES for methyl 2,2-dimethyl-3-(4-methylpentoxy)propanoate is COC(=O)C(C)(C)COCCCC(C)C.
What is the InChIKey of methyl 2,2-dimethyl-3-(4-methylpentoxy)propanoate?
The InChIKey is DNSHWHCRLUPOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3/c1-10(2)7-6-8-15-9-12(3,4)11(13)14-5/h10H,6-9H2,1-5H3.
What are the key properties of methyl 2,2-dimethyl-3-(4-methylpentoxy)propanoate?
methyl 2,2-dimethyl-3-(4-methylpentoxy)propanoate has a molecular weight of 216.32 g/mol, XLogP of 2.64, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-3-(4-methylpentoxy)propanoate is sourced from PubChem (CID 79623214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).