methyl 5-methoxy-3,3-dimethylpentanoate

C9H18O3 — CID 153309889

IUPACmethyl 5-methoxy-3,3-dimethylpentanoate
SMILESCOCCC(C)(C)CC(=O)OC
InChIInChI=1S/C9H18O3/c1-9(2,5-6-11-3)7-8(10)12-4/h5-7H2,1-4H3
InChIKeyFIMCRMFCCVUKBI-UHFFFAOYSA-N
MW174.24 g/mol
LogP1.61
Rot. Bonds5

About methyl 5-methoxy-3,3-dimethylpentanoate

methyl 5-methoxy-3,3-dimethylpentanoate (PubChem CID 153309889) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is methyl 5-methoxy-3,3-dimethylpentanoate.

Molecular Properties

Compound Namemethyl 5-methoxy-3,3-dimethylpentanoate
PubChem CID153309889
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Namemethyl 5-methoxy-3,3-dimethylpentanoate
SMILESCOCCC(C)(C)CC(=O)OC
InChIInChI=1S/C9H18O3/c1-9(2,5-6-11-3)7-8(10)12-4/h5-7H2,1-4H3
InChIKeyFIMCRMFCCVUKBI-UHFFFAOYSA-N
XLogP1.61
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 ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 7-[3-(7-methoxy-5,5-dimethyl-7-oxoheptoxy)propoxy]-3,3-dimethylheptanoate
CID 21303575
methyl 3,3-dimethylpentanoate
CID 3757207
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-dimethylhenicosanoate
CID 575395
N-(4-methoxy-2,2-dimethylbutyl)acetamide
CID 104625400
2-[(4-methoxy-2,2-dimethylbutyl)amino]-2-oxoacetic acid
CID 104768994
2-(7-methoxy-5,5-dimethyl-7-oxoheptyl)propanedioate
CID 21401700
8-methoxy-4,4-dimethyloctan-2-one
CID 21344820
7-methoxy-3,3-dimethylheptanoic acid
CID 104650863
5-[3-(5-methoxy-3,3-dimethyl-5-oxopentyl)sulfinylpropylsulfinyl]-3,3-dimethylpentanoic acid
CID 18752654
1,2-dimethoxyethane;methyl 2-methoxyacetate
CID 159708370

Frequently Asked Questions

What is the IUPAC name of methyl 5-methoxy-3,3-dimethylpentanoate?
The IUPAC name of methyl 5-methoxy-3,3-dimethylpentanoate (CID 153309889) is methyl 5-methoxy-3,3-dimethylpentanoate.
What is the SMILES notation for methyl 5-methoxy-3,3-dimethylpentanoate?
The canonical SMILES for methyl 5-methoxy-3,3-dimethylpentanoate is COCCC(C)(C)CC(=O)OC.
What is the InChIKey of methyl 5-methoxy-3,3-dimethylpentanoate?
The InChIKey is FIMCRMFCCVUKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-9(2,5-6-11-3)7-8(10)12-4/h5-7H2,1-4H3.
What are the key properties of methyl 5-methoxy-3,3-dimethylpentanoate?
methyl 5-methoxy-3,3-dimethylpentanoate has a molecular weight of 174.24 g/mol, XLogP of 1.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methoxy-3,3-dimethylpentanoate is sourced from PubChem (CID 153309889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).