methyl 3,3-dimethylpentanoate

C8H16O2 — CID 3757207

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

About methyl 3,3-dimethylpentanoate

methyl 3,3-dimethylpentanoate (PubChem CID 3757207) has the molecular formula C8H16O2 and a molecular weight of 144.21 g/mol. Its IUPAC name is methyl 3,3-dimethylpentanoate.

Molecular Properties

Compound Namemethyl 3,3-dimethylpentanoate
PubChem CID3757207
Molecular FormulaC8H16O2
Molecular Weight144.21 g/mol
Exact Mass144.12
IUPAC Namemethyl 3,3-dimethylpentanoate
SMILESCCC(C)(C)CC(=O)OC
InChIInChI=1S/C8H16O2/c1-5-8(2,3)6-7(9)10-4/h5-6H2,1-4H3
InChIKeyIPCWFHVHMBOKPA-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

methyl 5-bromo-3,3,5-trimethylheptanoate
CID 89376029
methyl 3,5,5-trimethyl-3-propan-2-ylheptanoate
CID 89027208
methyl 5-methoxy-3,3-dimethylpentanoate
CID 153309889
methyl 3,3-dimethylhenicosanoate
CID 575395
dimethyl 5-ethyl-3,3-dimethylheptanedioate
CID 123685679
(diacetylamino) 3,3-dimethylpentanoate
CID 157202172
azane;methyl 5,5-dimethylheptanoate
CID 174428113
methyl 3,3-diethoxybutanoate
CID 176648277
methyl 6-(6-methoxy-4,4-dimethyl-6-oxohexyl)sulfanyl-3,3-dimethylhexanoate
CID 20558319
methyl 7-chloro-3,3-dimethylheptanoate
CID 154144868
methyl 3,3,7-trimethyl-5-oxooctanoate
CID 96611955
dimethyl butanedioate;2-methylbutan-2-ol
CID 174977208

Frequently Asked Questions

What is the IUPAC name of methyl 3,3-dimethylpentanoate?
The IUPAC name of methyl 3,3-dimethylpentanoate (CID 3757207) is methyl 3,3-dimethylpentanoate.
What is the SMILES notation for methyl 3,3-dimethylpentanoate?
The canonical SMILES for methyl 3,3-dimethylpentanoate is CCC(C)(C)CC(=O)OC.
What is the InChIKey of methyl 3,3-dimethylpentanoate?
The InChIKey is IPCWFHVHMBOKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2/c1-5-8(2,3)6-7(9)10-4/h5-6H2,1-4H3.
What are the key properties of methyl 3,3-dimethylpentanoate?
methyl 3,3-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 3,3-dimethylpentanoate is sourced from PubChem (CID 3757207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).