oxiran-2-ylmethyl 2-(2,2-dimethylpropyl)-2,4,4-trimethylpentanoate

C16H30O3 — CID 58610629

IUPACoxiran-2-ylmethyl 2-(2,2-dimethylpropyl)-2,4,4-trimethylpentanoate
SMILESCC(C)(C)CC(C)(CC(C)(C)C)C(=O)OCC1CO1
InChIInChI=1S/C16H30O3/c1-14(2,3)10-16(7,11-15(4,5)6)13(17)19-9-12-8-18-12/h12H,8-11H2,1-7H3
InChIKeySFTONKNFZHJFPK-UHFFFAOYSA-N
MW270.41 g/mol
LogP3.81
Rot. Bonds5

About oxiran-2-ylmethyl 2-(2,2-dimethylpropyl)-2,4,4-trimethylpentanoate

oxiran-2-ylmethyl 2-(2,2-dimethylpropyl)-2,4,4-trimethylpentanoate (PubChem CID 58610629) has the molecular formula C16H30O3 and a molecular weight of 270.41 g/mol. Its IUPAC name is oxiran-2-ylmethyl 2-(2,2-dimethylpropyl)-2,4,4-trimethylpentanoate.

Molecular Properties

Compound Nameoxiran-2-ylmethyl 2-(2,2-dimethylpropyl)-2,4,4-trimethylpentanoate
PubChem CID58610629
Molecular FormulaC16H30O3
Molecular Weight270.41 g/mol
Exact Mass270.22
IUPAC Nameoxiran-2-ylmethyl 2-(2,2-dimethylpropyl)-2,4,4-trimethylpentanoate
SMILESCC(C)(C)CC(C)(CC(C)(C)C)C(=O)OCC1CO1
InChIInChI=1S/C16H30O3/c1-14(2,3)10-16(7,11-15(4,5)6)13(17)19-9-12-8-18-12/h12H,8-11H2,1-7H3
InChIKeySFTONKNFZHJFPK-UHFFFAOYSA-N
XLogP3.81
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.41
LogP ≤ 53.81
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

[(2S)-oxiran-2-yl]methyl 2,2-dimethylpropanoate
CID 11768834
1-O-(anthracen-9-ylmethyl) 5-O-(oxiran-2-ylmethyl) 2-tert-butyl-4-(2,2-dimethylpropyl)-2,4-dimethylpentanedioate
CID 129175221
1-O-butyl 5-O-(oxiran-2-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 174345875
bis(oxiran-2-ylmethyl) 2-(methoxymethyl)-2,4-dimethylpentanedioate
CID 20769928
1-O-(2-hydroxypropyl) 5-O-(oxiran-2-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 59790513
bis(oxiran-2-ylmethyl) carbonate
CID 13170402
1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4-dimethyl-4-(2-phenylbutyl)pentanedioate
CID 90244525
oxiran-2-ylmethyl 4-carbamoyl-2,2-dimethylhexanoate
CID 21350463
4-methyl-4-(oxiran-2-ylmethoxycarbonyl)-6-prop-2-enoyloxyhexanoic acid
CID 141222845
(2-methyloxan-4-yl)methyl 2-(aminomethyl)-2,4,4-trimethylpentanoate
CID 166926178
1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-(2-benzoyl-2-methylbutyl)-2,4,4-trimethylpentanedioate
CID 23391469
1-O-(oxiran-2-ylmethyl) 5-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-ethyl-2,4,4-trimethylpentanedioate
CID 122605121

Frequently Asked Questions

What is the IUPAC name of oxiran-2-ylmethyl 2-(2,2-dimethylpropyl)-2,4,4-trimethylpentanoate?
The IUPAC name of oxiran-2-ylmethyl 2-(2,2-dimethylpropyl)-2,4,4-trimethylpentanoate (CID 58610629) is oxiran-2-ylmethyl 2-(2,2-dimethylpropyl)-2,4,4-trimethylpentanoate.
What is the SMILES notation for oxiran-2-ylmethyl 2-(2,2-dimethylpropyl)-2,4,4-trimethylpentanoate?
The canonical SMILES for oxiran-2-ylmethyl 2-(2,2-dimethylpropyl)-2,4,4-trimethylpentanoate is CC(C)(C)CC(C)(CC(C)(C)C)C(=O)OCC1CO1.
What is the InChIKey of oxiran-2-ylmethyl 2-(2,2-dimethylpropyl)-2,4,4-trimethylpentanoate?
The InChIKey is SFTONKNFZHJFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O3/c1-14(2,3)10-16(7,11-15(4,5)6)13(17)19-9-12-8-18-12/h12H,8-11H2,1-7H3.
What are the key properties of oxiran-2-ylmethyl 2-(2,2-dimethylpropyl)-2,4,4-trimethylpentanoate?
oxiran-2-ylmethyl 2-(2,2-dimethylpropyl)-2,4,4-trimethylpentanoate has a molecular weight of 270.41 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxiran-2-ylmethyl 2-(2,2-dimethylpropyl)-2,4,4-trimethylpentanoate is sourced from PubChem (CID 58610629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).