methyl 2-methoxy-2-methylhexanoate

C9H18O3 — CID 91619299

IUPACmethyl 2-methoxy-2-methylhexanoate
SMILESCCCCC(C)(OC)C(=O)OC
InChIInChI=1S/C9H18O3/c1-5-6-7-9(2,12-4)8(10)11-3/h5-7H2,1-4H3
InChIKeyMGOLTELIVBFMTC-UHFFFAOYSA-N
MW174.24 g/mol
LogP1.75
Rot. Bonds5

About methyl 2-methoxy-2-methylhexanoate

methyl 2-methoxy-2-methylhexanoate (PubChem CID 91619299) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is methyl 2-methoxy-2-methylhexanoate.

Molecular Properties

Compound Namemethyl 2-methoxy-2-methylhexanoate
PubChem CID91619299
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Namemethyl 2-methoxy-2-methylhexanoate
SMILESCCCCC(C)(OC)C(=O)OC
InChIInChI=1S/C9H18O3/c1-5-6-7-9(2,12-4)8(10)11-3/h5-7H2,1-4H3
InChIKeyMGOLTELIVBFMTC-UHFFFAOYSA-N
XLogP1.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-methoxy-2-methylhexaneperoxoate
CID 174751115
3-methoxy-3-methylheptan-2-one
CID 87290850
methyl (2R)-2-amino-2-methylhexanoate
CID 155453684
λ2-stannane;methyl 2,2-dibutylhexanoate
CID 174859558
methyl 2-amino-2-butylhexanoate;hydrochloride
CID 162216697
dimethyl 2-butyl-2,4,4-trimethylpentanedioate
CID 18710794
methyl 2-hydroxy-2-methylheptanoate
CID 80558778
methyl 2-butyl-2-(hydroxymethyl)hexanoate
CID 175319412
methyl 3-butoxy-2,2-dimethylpropanoate
CID 79623220
methyl 2-hydroxy-2-methylnonanoate
CID 62212880
methyl 2-butyl-2-(dimethylamino)hexanoate
CID 598500
azanium methyl 2,2-dimethyloctadecanoate
CID 22238515

Frequently Asked Questions

What is the IUPAC name of methyl 2-methoxy-2-methylhexanoate?
The IUPAC name of methyl 2-methoxy-2-methylhexanoate (CID 91619299) is methyl 2-methoxy-2-methylhexanoate.
What is the SMILES notation for methyl 2-methoxy-2-methylhexanoate?
The canonical SMILES for methyl 2-methoxy-2-methylhexanoate is CCCCC(C)(OC)C(=O)OC.
What is the InChIKey of methyl 2-methoxy-2-methylhexanoate?
The InChIKey is MGOLTELIVBFMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-5-6-7-9(2,12-4)8(10)11-3/h5-7H2,1-4H3.
What are the key properties of methyl 2-methoxy-2-methylhexanoate?
methyl 2-methoxy-2-methylhexanoate has a molecular weight of 174.24 g/mol, XLogP of 1.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxy-2-methylhexanoate is sourced from PubChem (CID 91619299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).