4-[(2R,3S)-2-methyl-4-methylideneoxolan-3-yl]butyl 2,2-dimethylpropanoate

C15H26O3 — CID 134974414

IUPAC4-[(2R,3S)-2-methyl-4-methylideneoxolan-3-yl]butyl 2,2-dimethylpropanoate
SMILESC=C1CO[C@H](C)[C@H]1CCCCOC(=O)C(C)(C)C
InChIInChI=1S/C15H26O3/c1-11-10-18-12(2)13(11)8-6-7-9-17-14(16)15(3,4)5/h12-13H,1,6-10H2,2-5H3/t12-,13+/m1/s1
InChIKeyMKEWPVDLTKADSP-OLZOCXBDSA-N
MW254.37 g/mol
LogP3.34
Rot. Bonds5

About 4-[(2R,3S)-2-methyl-4-methylideneoxolan-3-yl]butyl 2,2-dimethylpropanoate

4-[(2R,3S)-2-methyl-4-methylideneoxolan-3-yl]butyl 2,2-dimethylpropanoate (PubChem CID 134974414) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is 4-[(2R,3S)-2-methyl-4-methylideneoxolan-3-yl]butyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name4-[(2R,3S)-2-methyl-4-methylideneoxolan-3-yl]butyl 2,2-dimethylpropanoate
PubChem CID134974414
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name4-[(2R,3S)-2-methyl-4-methylideneoxolan-3-yl]butyl 2,2-dimethylpropanoate
SMILESC=C1CO[C@H](C)[C@H]1CCCCOC(=O)C(C)(C)C
InChIInChI=1S/C15H26O3/c1-11-10-18-12(2)13(11)8-6-7-9-17-14(16)15(3,4)5/h12-13H,1,6-10H2,2-5H3/t12-,13+/m1/s1
InChIKeyMKEWPVDLTKADSP-OLZOCXBDSA-N
XLogP3.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

heptadecyl 2,2-dimethylpropanoate
CID 568514
zinc bis(pentyl 2,2-dimethylpropanoate)
CID 10971564
undecyl 2,2-dimethylpropanoate;hydrochloride
CID 174740380
3-[(2R,3S)-3-hydroxyoxan-2-yl]propyl 2,2-dimethylpropanoate
CID 15785513
2-[(1S)-2,2-dimethyl-6-methylidene-3-oxocyclohexyl]ethyl 2,2-dimethylpropanoate
CID 15867276
5-methylhexyl 2,2-dimethylpropanoate
CID 88620729
11-[chloro(dimethyl)silyl]undecyl 2,2-dimethylpropanoate
CID 101408302
3-[3,5-bis[3-(2-methylprop-2-enoyloxy)propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl 2,2-dimethylpropanoate
CID 146653245
ethyl 7-(2,2-dimethylpropanoyloxy)-2-methylideneheptanoate
CID 10563988
6-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hexyl 2,2-dimethylpropanoate
CID 15851152
[(2S)-oxiran-2-yl]methyl 2,2-dimethylpropanoate
CID 11768834
[(5R)-5-hydroxyhept-6-enyl] 2,2-dimethylpropanoate
CID 102031131

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,3S)-2-methyl-4-methylideneoxolan-3-yl]butyl 2,2-dimethylpropanoate?
The IUPAC name of 4-[(2R,3S)-2-methyl-4-methylideneoxolan-3-yl]butyl 2,2-dimethylpropanoate (CID 134974414) is 4-[(2R,3S)-2-methyl-4-methylideneoxolan-3-yl]butyl 2,2-dimethylpropanoate.
What is the SMILES notation for 4-[(2R,3S)-2-methyl-4-methylideneoxolan-3-yl]butyl 2,2-dimethylpropanoate?
The canonical SMILES for 4-[(2R,3S)-2-methyl-4-methylideneoxolan-3-yl]butyl 2,2-dimethylpropanoate is C=C1CO[C@H](C)[C@H]1CCCCOC(=O)C(C)(C)C.
What is the InChIKey of 4-[(2R,3S)-2-methyl-4-methylideneoxolan-3-yl]butyl 2,2-dimethylpropanoate?
The InChIKey is MKEWPVDLTKADSP-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H26O3/c1-11-10-18-12(2)13(11)8-6-7-9-17-14(16)15(3,4)5/h12-13H,1,6-10H2,2-5H3/t12-,13+/m1/s1.
What are the key properties of 4-[(2R,3S)-2-methyl-4-methylideneoxolan-3-yl]butyl 2,2-dimethylpropanoate?
4-[(2R,3S)-2-methyl-4-methylideneoxolan-3-yl]butyl 2,2-dimethylpropanoate has a molecular weight of 254.37 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,3S)-2-methyl-4-methylideneoxolan-3-yl]butyl 2,2-dimethylpropanoate is sourced from PubChem (CID 134974414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).