tert-butyl (E)-6-[(2R)-3,3-dimethyloxiran-2-yl]-4-methylhex-3-enoate

C15H26O3 — CID 11172839

IUPACtert-butyl (E)-6-[(2R)-3,3-dimethyloxiran-2-yl]-4-methylhex-3-enoate
SMILESC/C(=C\CC(=O)OC(C)(C)C)CC[C@H]1OC1(C)C
InChIInChI=1S/C15H26O3/c1-11(7-9-12-15(5,6)17-12)8-10-13(16)18-14(2,3)4/h8,12H,7,9-10H2,1-6H3/b11-8+/t12-/m1/s1
InChIKeySDTSONXFEHYCGG-JATZPVMKSA-N
MW254.37 g/mol
LogP3.62
Rot. Bonds5

About tert-butyl (E)-6-[(2R)-3,3-dimethyloxiran-2-yl]-4-methylhex-3-enoate

tert-butyl (E)-6-[(2R)-3,3-dimethyloxiran-2-yl]-4-methylhex-3-enoate (PubChem CID 11172839) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is tert-butyl (E)-6-[(2R)-3,3-dimethyloxiran-2-yl]-4-methylhex-3-enoate.

Molecular Properties

Compound Nametert-butyl (E)-6-[(2R)-3,3-dimethyloxiran-2-yl]-4-methylhex-3-enoate
PubChem CID11172839
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Nametert-butyl (E)-6-[(2R)-3,3-dimethyloxiran-2-yl]-4-methylhex-3-enoate
SMILESC/C(=C\CC(=O)OC(C)(C)C)CC[C@H]1OC1(C)C
InChIInChI=1S/C15H26O3/c1-11(7-9-12-15(5,6)17-12)8-10-13(16)18-14(2,3)4/h8,12H,7,9-10H2,1-6H3/b11-8+/t12-/m1/s1
InChIKeySDTSONXFEHYCGG-JATZPVMKSA-N
XLogP3.62
TPSA38.83 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 ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (3E,7E)-10-[(2R)-3,3-dimethyloxiran-2-yl]-4,8-dimethyldeca-3,7-dienoate
CID 44518287
(5E,9E)-12-[(2R)-3,3-dimethyloxiran-2-yl]-6,10-dimethyldodeca-5,9-dien-2-one
CID 6446781
tert-butyl 4-methylpent-3-enoate
CID 71382991
phenyl (E)-6-[(2R,3R)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-4-methylhex-3-enoate
CID 44518437
tert-butyl 3-(3,3-dimethyloxiran-2-yl)-2,2-dimethylpropanoate
CID 559057
2,2-dimethyl-3-(3-methyl-5-prop-2-ynoxypent-3-enyl)oxirane
CID 71366566
3-(4,8-dimethylnona-3,7-dienyl)-2,2-dimethyloxirane
CID 162821747
(2S)-2-[(E)-5-[(2R)-3,3-dimethyloxiran-2-yl]-3-methylpent-2-enoxy]oxane
CID 93475878
(3S)-3-[(3E,7E,11E)-13-bromo-3,7,11-trimethyltrideca-3,7,11-trienyl]-2,2-dimethyloxirane
CID 11783576
3-[(3E,7E,11E)-13-bromo-3,7,11-trimethyltrideca-3,7,11-trienyl]-2,2-dimethyloxirane
CID 168749328
(3S)-3-[(3E,7E,11E,13E,15E,19E,23E)-3,7,11,16,20,24,28-heptamethylnonacosa-3,7,11,13,15,19,23,27-octaenyl]-2,2-dimethyloxirane
CID 163021444
(2E,6E,10E,14E)-17-(3,3-dimethyloxiran-2-yl)-6,11,15-trimethyl-2-(4-methylpent-3-enyl)heptadeca-2,6,10,14-tetraenal
CID 10836859

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-6-[(2R)-3,3-dimethyloxiran-2-yl]-4-methylhex-3-enoate?
The IUPAC name of tert-butyl (E)-6-[(2R)-3,3-dimethyloxiran-2-yl]-4-methylhex-3-enoate (CID 11172839) is tert-butyl (E)-6-[(2R)-3,3-dimethyloxiran-2-yl]-4-methylhex-3-enoate.
What is the SMILES notation for tert-butyl (E)-6-[(2R)-3,3-dimethyloxiran-2-yl]-4-methylhex-3-enoate?
The canonical SMILES for tert-butyl (E)-6-[(2R)-3,3-dimethyloxiran-2-yl]-4-methylhex-3-enoate is C/C(=C\CC(=O)OC(C)(C)C)CC[C@H]1OC1(C)C.
What is the InChIKey of tert-butyl (E)-6-[(2R)-3,3-dimethyloxiran-2-yl]-4-methylhex-3-enoate?
The InChIKey is SDTSONXFEHYCGG-JATZPVMKSA-N. The full InChI is InChI=1S/C15H26O3/c1-11(7-9-12-15(5,6)17-12)8-10-13(16)18-14(2,3)4/h8,12H,7,9-10H2,1-6H3/b11-8+/t12-/m1/s1.
What are the key properties of tert-butyl (E)-6-[(2R)-3,3-dimethyloxiran-2-yl]-4-methylhex-3-enoate?
tert-butyl (E)-6-[(2R)-3,3-dimethyloxiran-2-yl]-4-methylhex-3-enoate has a molecular weight of 254.37 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-6-[(2R)-3,3-dimethyloxiran-2-yl]-4-methylhex-3-enoate is sourced from PubChem (CID 11172839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).