azane;methyl 5,5-dimethylheptanoate

C10H23NO2 — CID 174428113

IUPACazane;methyl 5,5-dimethylheptanoate
SMILESCCC(C)(C)CCCC(=O)OC.N
InChIInChI=1S/C10H20O2.H3N/c1-5-10(2,3)8-6-7-9(11)12-4;/h5-8H2,1-4H3;1H3
InChIKeyXTNWQEJTEOYPGL-UHFFFAOYSA-N
MW189.30 g/mol
LogP2.93
Rot. Bonds5

About azane;methyl 5,5-dimethylheptanoate

azane;methyl 5,5-dimethylheptanoate (PubChem CID 174428113) has the molecular formula C10H23NO2 and a molecular weight of 189.30 g/mol. Its IUPAC name is azane;methyl 5,5-dimethylheptanoate.

Molecular Properties

Compound Nameazane;methyl 5,5-dimethylheptanoate
PubChem CID174428113
Molecular FormulaC10H23NO2
Molecular Weight189.30 g/mol
Exact Mass189.17
IUPAC Nameazane;methyl 5,5-dimethylheptanoate
SMILESCCC(C)(C)CCCC(=O)OC.N
InChIInChI=1S/C10H20O2.H3N/c1-5-10(2,3)8-6-7-9(11)12-4;/h5-8H2,1-4H3;1H3
InChIKeyXTNWQEJTEOYPGL-UHFFFAOYSA-N
XLogP2.93
TPSA61.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.30
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 5,5-dimethylundecanoate
CID 138647692
methyl 5,5-dimethyl-9-oxodecanoate
CID 549826
dimethyl 5,5,14,14-tetramethyl-8,11-dioxooctadecanedioate
CID 89313630
methyl 5,5-dihydroxyheptanoate
CID 174405029
dimethyl 2,2-dimethylhexanedioate
CID 28400
methyl 6,6-dimethylheptanoate
CID 20777196
methyl 7-hydroxy-4,4-dimethylheptanoate
CID 174794936
methyl 3,3-dimethylpentanoate
CID 3757207
dimethyl butanedioate;2-methylbutan-2-ol
CID 174977208
methyl 5-acetamido-5-methylhexanoate
CID 71347586
methyl 4-(2-methylbutan-2-ylamino)butanoate
CID 43377779
methyl 5-hydroxy-5-hydroxysulfanylhexanoate
CID 130285719

Frequently Asked Questions

What is the IUPAC name of azane;methyl 5,5-dimethylheptanoate?
The IUPAC name of azane;methyl 5,5-dimethylheptanoate (CID 174428113) is azane;methyl 5,5-dimethylheptanoate.
What is the SMILES notation for azane;methyl 5,5-dimethylheptanoate?
The canonical SMILES for azane;methyl 5,5-dimethylheptanoate is CCC(C)(C)CCCC(=O)OC.N.
What is the InChIKey of azane;methyl 5,5-dimethylheptanoate?
The InChIKey is XTNWQEJTEOYPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2.H3N/c1-5-10(2,3)8-6-7-9(11)12-4;/h5-8H2,1-4H3;1H3.
What are the key properties of azane;methyl 5,5-dimethylheptanoate?
azane;methyl 5,5-dimethylheptanoate has a molecular weight of 189.30 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azane;methyl 5,5-dimethylheptanoate is sourced from PubChem (CID 174428113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).