3-ethyloxetane;2-ethyloxirane;methane;methoxyethene;methoxymethylcyclopropane;methyl 2-methylprop-2-enoate;methyl prop-2-enoate;prop-1-ene

C35H78O8 — CID 158143496

IUPAC3-ethyloxetane;2-ethyloxirane;methane;methoxyethene;methoxymethylcyclopropane;methyl 2-methylprop-2-enoate;methyl prop-2-enoate;prop-1-ene
SMILESC.C.C.C.C.C.C=C(C)C(=O)OC.C=CC.C=CC(=O)OC.C=COC.CCC1CO1.CCC1COC1.COCC1CC1
InChIInChI=1S/C5H8O2.2C5H10O.C4H6O2.C4H8O.C3H6O.C3H6.6CH4/c1-4(2)5(6)7-3;1-6-4-5-2-3-5;1-2-5-3-6-4-5;1-3-4(5)6-2;1-2-4-3-5-4;1-3-4-2;1-3-2;;;;;;/h1H2,2-3H3;2*5H,2-4H2,1H3;3H,1H2,2H3;4H,2-3H2,1H3;3H,1H2,2H3;3H,1H2,2H3;6*1H4
InChIKeyFUFRHNQSJSAREE-UHFFFAOYSA-N
MW627.00 g/mol
LogP9.75
Rot. Bonds7

About 3-ethyloxetane;2-ethyloxirane;methane;methoxyethene;methoxymethylcyclopropane;methyl 2-methylprop-2-enoate;methyl prop-2-enoate;prop-1-ene

3-ethyloxetane;2-ethyloxirane;methane;methoxyethene;methoxymethylcyclopropane;methyl 2-methylprop-2-enoate;methyl prop-2-enoate;prop-1-ene (PubChem CID 158143496) has the molecular formula C35H78O8 and a molecular weight of 627.00 g/mol. Its IUPAC name is 3-ethyloxetane;2-ethyloxirane;methane;methoxyethene;methoxymethylcyclopropane;methyl 2-methylprop-2-enoate;methyl prop-2-enoate;prop-1-ene.

Molecular Properties

Compound Name3-ethyloxetane;2-ethyloxirane;methane;methoxyethene;methoxymethylcyclopropane;methyl 2-methylprop-2-enoate;methyl prop-2-enoate;prop-1-ene
PubChem CID158143496
Molecular FormulaC35H78O8
Molecular Weight627.00 g/mol
Exact Mass626.57
IUPAC Name3-ethyloxetane;2-ethyloxirane;methane;methoxyethene;methoxymethylcyclopropane;methyl 2-methylprop-2-enoate;methyl prop-2-enoate;prop-1-ene
SMILESC.C.C.C.C.C.C=C(C)C(=O)OC.C=CC.C=CC(=O)OC.C=COC.CCC1CO1.CCC1COC1.COCC1CC1
InChIInChI=1S/C5H8O2.2C5H10O.C4H6O2.C4H8O.C3H6O.C3H6.6CH4/c1-4(2)5(6)7-3;1-6-4-5-2-3-5;1-2-5-3-6-4-5;1-3-4(5)6-2;1-2-4-3-5-4;1-3-4-2;1-3-2;;;;;;/h1H2,2-3H3;2*5H,2-4H2,1H3;3H,1H2,2H3;4H,2-3H2,1H3;3H,1H2,2H3;3H,1H2,2H3;6*1H4
InChIKeyFUFRHNQSJSAREE-UHFFFAOYSA-N
XLogP9.75
TPSA92.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.00
LogP ≤ 59.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(oxiran-2-ylmethyl)prop-2-enoate;methyl prop-2-enoate
CID 174793622
1-chloro-1-methoxyethene;methoxyethene;2-(methoxymethyl)oxirane;2-methoxyprop-1-ene;3-methoxyprop-1-yne;methyl but-3-ynoate;methyl 2-chloroprop-2-enoate;methyl 2-cyclopropylacetate;methyl 2-methylprop-2-enoate;methyl prop-2-enoate
CID 158627920
methoxyethene;2-(methoxymethyl)-2-methyloxirane;3-(methoxymethyl)-7-oxabicyclo[4.1.0]heptane;2-(methoxymethyl)oxirane;3-methoxyprop-1-ene;bis(methyl 2-methylprop-2-enoate);2-methyloxirane;methyl prop-2-enoate;pent-1-en-3-one;2,2,3-trimethyloxirane
CID 158933263
1,1-dichloroethene;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl prop-2-enoate
CID 157375556
methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate;oxolan-2-ylmethyl prop-2-enoate
CID 87428070
but-3-en-2-one;2-ethyloxirane;methane
CID 159927441
but-3-en-2-one;2-ethyloxirane;3-methylbut-3-en-2-one
CID 161033234
methoxyethene;(E)-1-methoxyprop-1-ene;methyl 2-methylprop-2-enoate;2-methyloxirane;methyl prop-2-enoate;methyl 2-(trifluoromethyl)prop-2-enoate;2,2,3-trimethyloxirane
CID 158651863
ethylcyclooctane;methyl prop-2-enoate
CID 158888004
azane;methyl 2-methylprop-2-enoate;methyl prop-2-enoate;2-methylprop-2-enoic acid
CID 173410542
methyl 2-hydroxyprop-2-enoate;methyl 2-methylprop-2-enoate;methyl prop-2-enoate
CID 174692194
2-[(1-ethenylcyclopropyl)oxymethyl]oxirane;methyl 2-methylprop-2-enoate
CID 88834944

Frequently Asked Questions

What is the IUPAC name of 3-ethyloxetane;2-ethyloxirane;methane;methoxyethene;methoxymethylcyclopropane;methyl 2-methylprop-2-enoate;methyl prop-2-enoate;prop-1-ene?
The IUPAC name of 3-ethyloxetane;2-ethyloxirane;methane;methoxyethene;methoxymethylcyclopropane;methyl 2-methylprop-2-enoate;methyl prop-2-enoate;prop-1-ene (CID 158143496) is 3-ethyloxetane;2-ethyloxirane;methane;methoxyethene;methoxymethylcyclopropane;methyl 2-methylprop-2-enoate;methyl prop-2-enoate;prop-1-ene.
What is the SMILES notation for 3-ethyloxetane;2-ethyloxirane;methane;methoxyethene;methoxymethylcyclopropane;methyl 2-methylprop-2-enoate;methyl prop-2-enoate;prop-1-ene?
The canonical SMILES for 3-ethyloxetane;2-ethyloxirane;methane;methoxyethene;methoxymethylcyclopropane;methyl 2-methylprop-2-enoate;methyl prop-2-enoate;prop-1-ene is C.C.C.C.C.C.C=C(C)C(=O)OC.C=CC.C=CC(=O)OC.C=COC.CCC1CO1.CCC1COC1.COCC1CC1.
What is the InChIKey of 3-ethyloxetane;2-ethyloxirane;methane;methoxyethene;methoxymethylcyclopropane;methyl 2-methylprop-2-enoate;methyl prop-2-enoate;prop-1-ene?
The InChIKey is FUFRHNQSJSAREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2.2C5H10O.C4H6O2.C4H8O.C3H6O.C3H6.6CH4/c1-4(2)5(6)7-3;1-6-4-5-2-3-5;1-2-5-3-6-4-5;1-3-4(5)6-2;1-2-4-3-5-4;1-3-4-2;1-3-2;;;;;;/h1H2,2-3H3;2*5H,2-4H2,1H3;3H,1H2,2H3;4H,2-3H2,1H3;3H,1H2,2H3;3H,1H2,2H3;6*1H4.
What are the key properties of 3-ethyloxetane;2-ethyloxirane;methane;methoxyethene;methoxymethylcyclopropane;methyl 2-methylprop-2-enoate;methyl prop-2-enoate;prop-1-ene?
3-ethyloxetane;2-ethyloxirane;methane;methoxyethene;methoxymethylcyclopropane;methyl 2-methylprop-2-enoate;methyl prop-2-enoate;prop-1-ene has a molecular weight of 627.00 g/mol, XLogP of 9.75, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyloxetane;2-ethyloxirane;methane;methoxyethene;methoxymethylcyclopropane;methyl 2-methylprop-2-enoate;methyl prop-2-enoate;prop-1-ene is sourced from PubChem (CID 158143496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).