methyl 2,2-dimethylpentanoate

C8H16O2 — CID 538318

IUPACmethyl 2,2-dimethylpentanoate
SMILESCCCC(C)(C)C(=O)OC
InChIInChI=1S/C8H16O2/c1-5-6-8(2,3)7(9)10-4/h5-6H2,1-4H3
InChIKeyQBIGLPZXHWTZKF-UHFFFAOYSA-N
MW144.21 g/mol
LogP1.99
Rot. Bonds3

About methyl 2,2-dimethylpentanoate

methyl 2,2-dimethylpentanoate (PubChem CID 538318) has the molecular formula C8H16O2 and a molecular weight of 144.21 g/mol. Its IUPAC name is methyl 2,2-dimethylpentanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethylpentanoate
PubChem CID538318
Molecular FormulaC8H16O2
Molecular Weight144.21 g/mol
Exact Mass144.12
IUPAC Namemethyl 2,2-dimethylpentanoate
SMILESCCCC(C)(C)C(=O)OC
InChIInChI=1S/C8H16O2/c1-5-6-8(2,3)7(9)10-4/h5-6H2,1-4H3
InChIKeyQBIGLPZXHWTZKF-UHFFFAOYSA-N
XLogP1.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.21
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Ethyl 2-methylpentanoate
CID 62902
Ethyl 4-methylpentanoate
CID 117477
Methyl 2-methylpentanoate
CID 519890
Methyl 4-methylvalerate
CID 17008
Pentanoic acid, 2-methyl-, 2-methylpentyl ester
CID 163588
4-Methylpentyl 4-methylvalerate
CID 88168807
Butyl 2-methylpentanoate
CID 95539
Valeric acid, 2-methyl-, ethyl ester, (+)-
CID 6997314
Pentyl 2-methylvalerate
CID 95540
Methyl 2-methyl-2-propylpentanoate
CID 528155
Pentyl 4-methylpentanoate
CID 32967
2,2,4-Trimethylpentyl 2-methylpropanoate
CID 96138

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethylpentanoate?
The IUPAC name of methyl 2,2-dimethylpentanoate (CID 538318) is methyl 2,2-dimethylpentanoate.
What is the SMILES notation for methyl 2,2-dimethylpentanoate?
The canonical SMILES for methyl 2,2-dimethylpentanoate is CCCC(C)(C)C(=O)OC.
What is the InChIKey of methyl 2,2-dimethylpentanoate?
The InChIKey is QBIGLPZXHWTZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2/c1-5-6-8(2,3)7(9)10-4/h5-6H2,1-4H3.
What are the key properties of methyl 2,2-dimethylpentanoate?
methyl 2,2-dimethylpentanoate has a molecular weight of 144.21 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethylpentanoate is sourced from PubChem (CID 538318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).