methyl (2R,3S)-3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-2,3-dimethylpent-4-enoate

C14H24O3 — CID 101169641

IUPACmethyl (2R,3S)-3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-2,3-dimethylpent-4-enoate
SMILESC=C[C@](C)(CCC1OC1(C)C)[C@@H](C)C(=O)OC
InChIInChI=1S/C14H24O3/c1-7-14(5,10(2)12(15)16-6)9-8-11-13(3,4)17-11/h7,10-11H,1,8-9H2,2-6H3/t10-,11?,14+/m0/s1
InChIKeyLYTSJKLSPHDUMM-PFSRQVJMSA-N
MW240.34 g/mol
LogP2.95
Rot. Bonds6

About methyl (2R,3S)-3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-2,3-dimethylpent-4-enoate

methyl (2R,3S)-3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-2,3-dimethylpent-4-enoate (PubChem CID 101169641) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is methyl (2R,3S)-3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-2,3-dimethylpent-4-enoate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-2,3-dimethylpent-4-enoate
PubChem CID101169641
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Namemethyl (2R,3S)-3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-2,3-dimethylpent-4-enoate
SMILESC=C[C@](C)(CCC1OC1(C)C)[C@@H](C)C(=O)OC
InChIInChI=1S/C14H24O3/c1-7-14(5,10(2)12(15)16-6)9-8-11-13(3,4)17-11/h7,10-11H,1,8-9H2,2-6H3/t10-,11?,14+/m0/s1
InChIKeyLYTSJKLSPHDUMM-PFSRQVJMSA-N
XLogP2.95
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 52.95
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 (2R)-4-(3,3-dimethyloxiran-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 59984526
methyl (2S)-4-[(2S)-3,3-dimethyloxiran-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 87886689
(3S)-5-(3,3-dimethyloxiran-2-yl)pent-1-en-3-amine
CID 146180433
[(3R)-5-[(2S,3S)-3-ethyl-3-methyloxiran-2-yl]-3-methylpent-1-en-3-yl] acetate
CID 92855270
[(3R)-5-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]-3-methylpent-1-en-3-yl] acetate
CID 92855269
methyl 2,3,3-trimethyl-4-oxobutanoate
CID 13268643
2,2-dimethyl-3-(3-methylpent-4-enyl)oxirane
CID 527249
[(3R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-3-methylpentyl] acetate
CID 14470430
methyl 2-amino-3,3-dimethylpent-4-enoate
CID 22592920
methyl 2-(dimethylamino)-3-ethenyl-3,7-dimethyloct-6-enoate
CID 10706063
methyl 3,3,3-trihydroxy-2-methylpropanoate
CID 174825227
ethyl (5S)-7-[(2R)-3,3-dimethyloxiran-2-yl]-5-methylhept-2-enoate
CID 173271259

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-2,3-dimethylpent-4-enoate?
The IUPAC name of methyl (2R,3S)-3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-2,3-dimethylpent-4-enoate (CID 101169641) is methyl (2R,3S)-3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-2,3-dimethylpent-4-enoate.
What is the SMILES notation for methyl (2R,3S)-3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-2,3-dimethylpent-4-enoate?
The canonical SMILES for methyl (2R,3S)-3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-2,3-dimethylpent-4-enoate is C=C[C@](C)(CCC1OC1(C)C)[C@@H](C)C(=O)OC.
What is the InChIKey of methyl (2R,3S)-3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-2,3-dimethylpent-4-enoate?
The InChIKey is LYTSJKLSPHDUMM-PFSRQVJMSA-N. The full InChI is InChI=1S/C14H24O3/c1-7-14(5,10(2)12(15)16-6)9-8-11-13(3,4)17-11/h7,10-11H,1,8-9H2,2-6H3/t10-,11?,14+/m0/s1.
What are the key properties of methyl (2R,3S)-3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-2,3-dimethylpent-4-enoate?
methyl (2R,3S)-3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-2,3-dimethylpent-4-enoate has a molecular weight of 240.34 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-2,3-dimethylpent-4-enoate is sourced from PubChem (CID 101169641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).