methyl 2-methyl-5-(2-methyloxiran-2-yl)pentanoate

C10H18O3 — CID 162405794

IUPACmethyl 2-methyl-5-(2-methyloxiran-2-yl)pentanoate
SMILESCOC(=O)C(C)CCCC1(C)CO1
InChIInChI=1S/C10H18O3/c1-8(9(11)12-3)5-4-6-10(2)7-13-10/h8H,4-7H2,1-3H3
InChIKeyWXXYFLGSQJKWKA-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.75
Rot. Bonds5

About methyl 2-methyl-5-(2-methyloxiran-2-yl)pentanoate

methyl 2-methyl-5-(2-methyloxiran-2-yl)pentanoate (PubChem CID 162405794) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is methyl 2-methyl-5-(2-methyloxiran-2-yl)pentanoate.

Molecular Properties

Compound Namemethyl 2-methyl-5-(2-methyloxiran-2-yl)pentanoate
PubChem CID162405794
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Namemethyl 2-methyl-5-(2-methyloxiran-2-yl)pentanoate
SMILESCOC(=O)C(C)CCCC1(C)CO1
InChIInChI=1S/C10H18O3/c1-8(9(11)12-3)5-4-6-10(2)7-13-10/h8H,4-7H2,1-3H3
InChIKeyWXXYFLGSQJKWKA-UHFFFAOYSA-N
XLogP1.75
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

12-Methyl-13-tridecanolide
CID 534607
Isooctanoic acid, methyl ester
CID 520188
Ethyl 2-methyloctanoate
CID 568363
Ethyl 7-methyloctanoate
CID 22491478
3,12-Dimethyl-oxacyclododecan-2-one
CID 12892293
Formyl 3,5-dimethyl-dodecanoate
CID 56935975
Ethyl 2-methylheptanoate
CID 3015916
Decanoic acid, 2-methyl-, ethyl ester
CID 11830821
Methyl 2-methylheptanoate
CID 521320
Methyl 9-cyclopropylnonanoate
CID 543433
Butyl isooctanoate
CID 53249766
2-Methylpropyl 8-methylnonanoate
CID 91692812

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-(2-methyloxiran-2-yl)pentanoate?
The IUPAC name of methyl 2-methyl-5-(2-methyloxiran-2-yl)pentanoate (CID 162405794) is methyl 2-methyl-5-(2-methyloxiran-2-yl)pentanoate.
What is the SMILES notation for methyl 2-methyl-5-(2-methyloxiran-2-yl)pentanoate?
The canonical SMILES for methyl 2-methyl-5-(2-methyloxiran-2-yl)pentanoate is COC(=O)C(C)CCCC1(C)CO1.
What is the InChIKey of methyl 2-methyl-5-(2-methyloxiran-2-yl)pentanoate?
The InChIKey is WXXYFLGSQJKWKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-8(9(11)12-3)5-4-6-10(2)7-13-10/h8H,4-7H2,1-3H3.
What are the key properties of methyl 2-methyl-5-(2-methyloxiran-2-yl)pentanoate?
methyl 2-methyl-5-(2-methyloxiran-2-yl)pentanoate has a molecular weight of 186.25 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-methyl-5-(2-methyloxiran-2-yl)pentanoate is sourced from PubChem (CID 162405794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).