(3-methyloxiran-2-yl)methyl 2,4,4,5-tetramethylhexanoate

C14H26O3 — CID 91028828

IUPAC(3-methyloxiran-2-yl)methyl 2,4,4,5-tetramethylhexanoate
SMILESCC(CC(C)(C)C(C)C)C(=O)OCC1OC1C
InChIInChI=1S/C14H26O3/c1-9(2)14(5,6)7-10(3)13(15)16-8-12-11(4)17-12/h9-12H,7-8H2,1-6H3
InChIKeyMWURMABJPRKDSF-UHFFFAOYSA-N
MW242.36 g/mol
LogP3.03
Rot. Bonds6

About (3-methyloxiran-2-yl)methyl 2,4,4,5-tetramethylhexanoate

(3-methyloxiran-2-yl)methyl 2,4,4,5-tetramethylhexanoate (PubChem CID 91028828) has the molecular formula C14H26O3 and a molecular weight of 242.36 g/mol. Its IUPAC name is (3-methyloxiran-2-yl)methyl 2,4,4,5-tetramethylhexanoate.

Molecular Properties

Compound Name(3-methyloxiran-2-yl)methyl 2,4,4,5-tetramethylhexanoate
PubChem CID91028828
Molecular FormulaC14H26O3
Molecular Weight242.36 g/mol
Exact Mass242.19
IUPAC Name(3-methyloxiran-2-yl)methyl 2,4,4,5-tetramethylhexanoate
SMILESCC(CC(C)(C)C(C)C)C(=O)OCC1OC1C
InChIInChI=1S/C14H26O3/c1-9(2)14(5,6)7-10(3)13(15)16-8-12-11(4)17-12/h9-12H,7-8H2,1-6H3
InChIKeyMWURMABJPRKDSF-UHFFFAOYSA-N
XLogP3.03
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3-methyloxiran-2-yl)methyl 2,4,4,5-tetramethylhexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-3-yl)methyl 2,4,4-trimethylpentanoate
CID 123340640
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,4,4-trimethylpentanoate
CID 145193402
6,6,7-trimethyl-4-(2-methylhydrazinyl)octan-3-one
CID 142227704
tert-butyl 4-[(3-methyloxiran-2-yl)methoxy]benzoate
CID 22345537
tert-butyl 2,4,4-trimethylpentanoate
CID 89244409
[(2S,3R,4R)-2,3-dimethyl-6-oxooxan-4-yl]methyl (2R)-2-methylbutanoate
CID 162819117
bis(oxiran-2-ylmethyl) 2-(methoxymethyl)-2,4-dimethylpentanedioate
CID 20769928
(5-methyl-2-oxo-1,3-dioxolan-4-yl)methyl 2-tert-butyl-2,4-dimethylpentanoate
CID 123842143
[(2R,3S,4S,5S)-3-acetyloxy-4,5-dimethyloxolan-2-yl]methyl acetate
CID 58159411
[(2S,3S)-3-formyloxiran-2-yl]methyl 2,2-dimethylpropanoate
CID 10419913
2-trimethylsilylethyl 2,4,4-trimethylpentanoate
CID 123363662
methyl (2S)-2,4,4-trimethylpentanoate
CID 87851935

Frequently Asked Questions

What is the IUPAC name of (3-methyloxiran-2-yl)methyl 2,4,4,5-tetramethylhexanoate?
The IUPAC name of (3-methyloxiran-2-yl)methyl 2,4,4,5-tetramethylhexanoate (CID 91028828) is (3-methyloxiran-2-yl)methyl 2,4,4,5-tetramethylhexanoate.
What is the SMILES notation for (3-methyloxiran-2-yl)methyl 2,4,4,5-tetramethylhexanoate?
The canonical SMILES for (3-methyloxiran-2-yl)methyl 2,4,4,5-tetramethylhexanoate is CC(CC(C)(C)C(C)C)C(=O)OCC1OC1C.
What is the InChIKey of (3-methyloxiran-2-yl)methyl 2,4,4,5-tetramethylhexanoate?
The InChIKey is MWURMABJPRKDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3/c1-9(2)14(5,6)7-10(3)13(15)16-8-12-11(4)17-12/h9-12H,7-8H2,1-6H3.
What are the key properties of (3-methyloxiran-2-yl)methyl 2,4,4,5-tetramethylhexanoate?
(3-methyloxiran-2-yl)methyl 2,4,4,5-tetramethylhexanoate has a molecular weight of 242.36 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyloxiran-2-yl)methyl 2,4,4,5-tetramethylhexanoate is sourced from PubChem (CID 91028828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).