methyl 3-methyl-3-pentyloxirane-2-carboxylate

C10H18O3 — CID 80558710

IUPACmethyl 3-methyl-3-pentyloxirane-2-carboxylate
SMILESCCCCCC1(C)OC1C(=O)OC
InChIInChI=1S/C10H18O3/c1-4-5-6-7-10(2)8(13-10)9(11)12-3/h8H,4-7H2,1-3H3
InChIKeyWDTICKSSCTWXFL-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.90
Rot. Bonds5

About methyl 3-methyl-3-pentyloxirane-2-carboxylate

methyl 3-methyl-3-pentyloxirane-2-carboxylate (PubChem CID 80558710) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is methyl 3-methyl-3-pentyloxirane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-3-pentyloxirane-2-carboxylate
PubChem CID80558710
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Namemethyl 3-methyl-3-pentyloxirane-2-carboxylate
SMILESCCCCCC1(C)OC1C(=O)OC
InChIInChI=1S/C10H18O3/c1-4-5-6-7-10(2)8(13-10)9(11)12-3/h8H,4-7H2,1-3H3
InChIKeyWDTICKSSCTWXFL-UHFFFAOYSA-N
XLogP1.90
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-hexyl-3-methyloxirane-2-carboxylate
CID 14387201
methyl 3-[2-(dimethylamino)ethyl]-3-methyloxirane-2-carboxylate
CID 165447672
dimethyl (4R,5R)-2-dodecyl-2-(4-methylphenyl)-1,3-dioxolane-4,5-dicarboxylate
CID 71483597
methyl 2-ethyl-2-methyl-1,3-dioxolane-4-carboxylate
CID 175220005
azane;2,3-dimethyl-2-octadecyloxirane;hydrochloride
CID 175468906
methyl 2-butyloxirane-2-carboxylate
CID 18471262
methyl (3R,4S,6S)-6-butyl-3-methoxy-3,6-dimethyldioxane-4-carboxylate
CID 56925658
methyl (2S,4S,5S)-2-(2-methoxy-2-oxoethyl)-2,5-di(pentadecyl)-1,3-dioxolane-4-carboxylate
CID 102002441
methyl (1R,2S,3S,4S,5S)-2-hexyl-4-propanoyl-8-oxatricyclo[3.2.1.02,4]oct-6-ene-3-carboxylate
CID 71658175
methyl (4R)-3-hexadecanoyl-2,2-dimethyl-1,3-oxazolidine-4-carboxylate
CID 46205456
methyl 1-oxaspiro[2.3]hexane-2-carboxylate
CID 81251349
methyl 2-[(1-heptadecylcyclopropyl)methyl]oxirane-2-carboxylate
CID 19956456

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-3-pentyloxirane-2-carboxylate?
The IUPAC name of methyl 3-methyl-3-pentyloxirane-2-carboxylate (CID 80558710) is methyl 3-methyl-3-pentyloxirane-2-carboxylate.
What is the SMILES notation for methyl 3-methyl-3-pentyloxirane-2-carboxylate?
The canonical SMILES for methyl 3-methyl-3-pentyloxirane-2-carboxylate is CCCCCC1(C)OC1C(=O)OC.
What is the InChIKey of methyl 3-methyl-3-pentyloxirane-2-carboxylate?
The InChIKey is WDTICKSSCTWXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-4-5-6-7-10(2)8(13-10)9(11)12-3/h8H,4-7H2,1-3H3.
What are the key properties of methyl 3-methyl-3-pentyloxirane-2-carboxylate?
methyl 3-methyl-3-pentyloxirane-2-carboxylate has a molecular weight of 186.25 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-3-pentyloxirane-2-carboxylate is sourced from PubChem (CID 80558710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).