methyl 5-methoxy-2,2-dimethylpentanoate

C9H18O3 — CID 89066099

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

About methyl 5-methoxy-2,2-dimethylpentanoate

methyl 5-methoxy-2,2-dimethylpentanoate (PubChem CID 89066099) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is methyl 5-methoxy-2,2-dimethylpentanoate.

Molecular Properties

Compound Namemethyl 5-methoxy-2,2-dimethylpentanoate
PubChem CID89066099
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Namemethyl 5-methoxy-2,2-dimethylpentanoate
SMILESCOCCCC(C)(C)C(=O)OC
InChIInChI=1S/C9H18O3/c1-9(2,8(10)12-4)6-5-7-11-3/h5-7H2,1-4H3
InChIKeyDTFZBHIDOFPUJR-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 2,2-dimethyl-5-propan-2-yloxypentanoate
CID 59323556
dimethyl 2,2-dimethylhexanedioate
CID 28400
azanium methyl 2,2-dimethyloctadecanoate
CID 22238515
methyl 3-[3-(2-methoxyethoxy)propoxy]-2,2-dimethylpropanoate
CID 103400749
9-methoxy-8,8-dimethyl-9-oxononanoic acid
CID 156679792
dimethyl 7-hydroxy-2,2,12,12-tetramethyltridecanedioate
CID 59660139
methyl 3-(2-methoxyethylamino)-2,2-dimethylpropanoate
CID 79629121
methyl 2,2-dimethyl-5-(4-phenylphenoxy)pentanoate
CID 141200421
methyl 5-(4-formylphenoxy)-2,2-dimethylpentanoate
CID 15599127
methyl 5-[4-(5-bromopentoxy)phenoxy]-2,2-dimethylpentanoate
CID 14349184
methyl 2-amino-5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 88647056
azane;methyl 2,2-dimethyl-4-sulfanylbutanoate;hydrobromide
CID 173206443

Frequently Asked Questions

What is the IUPAC name of methyl 5-methoxy-2,2-dimethylpentanoate?
The IUPAC name of methyl 5-methoxy-2,2-dimethylpentanoate (CID 89066099) is methyl 5-methoxy-2,2-dimethylpentanoate.
What is the SMILES notation for methyl 5-methoxy-2,2-dimethylpentanoate?
The canonical SMILES for methyl 5-methoxy-2,2-dimethylpentanoate is COCCCC(C)(C)C(=O)OC.
What is the InChIKey of methyl 5-methoxy-2,2-dimethylpentanoate?
The InChIKey is DTFZBHIDOFPUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-9(2,8(10)12-4)6-5-7-11-3/h5-7H2,1-4H3.
What are the key properties of methyl 5-methoxy-2,2-dimethylpentanoate?
methyl 5-methoxy-2,2-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-2,2-dimethylpentanoate is sourced from PubChem (CID 89066099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).