ethyl 2-(4-methyl-1,3-dioxetan-2-yl)hept-6-enoate

C12H20O4 — CID 67962458

IUPACethyl 2-(4-methyl-1,3-dioxetan-2-yl)hept-6-enoate
SMILESC=CCCCC(C(=O)OCC)C1OC(C)O1
InChIInChI=1S/C12H20O4/c1-4-6-7-8-10(11(13)14-5-2)12-15-9(3)16-12/h4,9-10,12H,1,5-8H2,2-3H3
InChIKeyVELNVVOEXDUDRO-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.24
Rot. Bonds7

About ethyl 2-(4-methyl-1,3-dioxetan-2-yl)hept-6-enoate

ethyl 2-(4-methyl-1,3-dioxetan-2-yl)hept-6-enoate (PubChem CID 67962458) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is ethyl 2-(4-methyl-1,3-dioxetan-2-yl)hept-6-enoate.

Molecular Properties

Compound Nameethyl 2-(4-methyl-1,3-dioxetan-2-yl)hept-6-enoate
PubChem CID67962458
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Nameethyl 2-(4-methyl-1,3-dioxetan-2-yl)hept-6-enoate
SMILESC=CCCCC(C(=O)OCC)C1OC(C)O1
InChIInChI=1S/C12H20O4/c1-4-6-7-8-10(11(13)14-5-2)12-15-9(3)16-12/h4,9-10,12H,1,5-8H2,2-3H3
InChIKeyVELNVVOEXDUDRO-UHFFFAOYSA-N
XLogP2.24
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methyl-1,3-dioxetan-2-yl)hept-6-enoate?
The IUPAC name of ethyl 2-(4-methyl-1,3-dioxetan-2-yl)hept-6-enoate (CID 67962458) is ethyl 2-(4-methyl-1,3-dioxetan-2-yl)hept-6-enoate.
What is the SMILES notation for ethyl 2-(4-methyl-1,3-dioxetan-2-yl)hept-6-enoate?
The canonical SMILES for ethyl 2-(4-methyl-1,3-dioxetan-2-yl)hept-6-enoate is C=CCCCC(C(=O)OCC)C1OC(C)O1.
What is the InChIKey of ethyl 2-(4-methyl-1,3-dioxetan-2-yl)hept-6-enoate?
The InChIKey is VELNVVOEXDUDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-4-6-7-8-10(11(13)14-5-2)12-15-9(3)16-12/h4,9-10,12H,1,5-8H2,2-3H3.
What are the key properties of ethyl 2-(4-methyl-1,3-dioxetan-2-yl)hept-6-enoate?
ethyl 2-(4-methyl-1,3-dioxetan-2-yl)hept-6-enoate has a molecular weight of 228.29 g/mol, XLogP of 2.24, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methyl-1,3-dioxetan-2-yl)hept-6-enoate is sourced from PubChem (CID 67962458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).