methyl 3,4-dimethylpentanoate

C8H16O2 — CID 554058

IUPACmethyl 3,4-dimethylpentanoate
SMILESCOC(=O)CC(C)C(C)C
InChIInChI=1S/C8H16O2/c1-6(2)7(3)5-8(9)10-4/h6-7H,5H2,1-4H3
InChIKeyCBWIMEHUUHLBJB-UHFFFAOYSA-N
MW144.21 g/mol
LogP1.84
Rot. Bonds3

About methyl 3,4-dimethylpentanoate

methyl 3,4-dimethylpentanoate (PubChem CID 554058) has the molecular formula C8H16O2 and a molecular weight of 144.21 g/mol. Its IUPAC name is methyl 3,4-dimethylpentanoate.

Molecular Properties

Compound Namemethyl 3,4-dimethylpentanoate
PubChem CID554058
Molecular FormulaC8H16O2
Molecular Weight144.21 g/mol
Exact Mass144.12
IUPAC Namemethyl 3,4-dimethylpentanoate
SMILESCOC(=O)CC(C)C(C)C
InChIInChI=1S/C8H16O2/c1-6(2)7(3)5-8(9)10-4/h6-7H,5H2,1-4H3
InChIKeyCBWIMEHUUHLBJB-UHFFFAOYSA-N
XLogP1.84
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 ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N,N-dimethylmethanamine;methyl 3-hydroxybutanoate
CID 174690053
methyl (3S,4S)-4-cyano-3-methylpentanoate
CID 10855706
methyl (3R,4S)-3,4-dimethyl-5-oxohexanoate
CID 170849534
azane;methyl 3-methylbutanoate;hydrochloride
CID 175434492
methyl 3-(hydroxyamino)butanoate
CID 103282672
methyl (3S)-4-amino-3-methyl-4-oxobutanoate
CID 146955402
methyl (3R)-3-(phosphanylamino)butanoate
CID 59118777
methyl (3S)-3-aminobutanoate;hydrochloride
CID 53487346
(2R)-4-methoxy-2-methyl-4-oxobutanoic acid
CID 6398856
methyl (3R)-5-methyl-4-oxo-3-propan-2-ylhexanoate
CID 59615802
methyl 3-(aminomethyl)-4-methylpentanoate
CID 66096191
methyl 3,3-dichloropropanoate
CID 522760

Frequently Asked Questions

What is the IUPAC name of methyl 3,4-dimethylpentanoate?
The IUPAC name of methyl 3,4-dimethylpentanoate (CID 554058) is methyl 3,4-dimethylpentanoate.
What is the SMILES notation for methyl 3,4-dimethylpentanoate?
The canonical SMILES for methyl 3,4-dimethylpentanoate is COC(=O)CC(C)C(C)C.
What is the InChIKey of methyl 3,4-dimethylpentanoate?
The InChIKey is CBWIMEHUUHLBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2/c1-6(2)7(3)5-8(9)10-4/h6-7H,5H2,1-4H3.
What are the key properties of methyl 3,4-dimethylpentanoate?
methyl 3,4-dimethylpentanoate has a molecular weight of 144.21 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-dimethylpentanoate is sourced from PubChem (CID 554058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).