methyl (E)-3-(oxan-2-yloxy)but-2-enoate

C10H16O4 — CID 10330403

IUPACmethyl (E)-3-(oxan-2-yloxy)but-2-enoate
SMILESCOC(=O)/C=C(\C)OC1CCCCO1
InChIInChI=1S/C10H16O4/c1-8(7-9(11)12-2)14-10-5-3-4-6-13-10/h7,10H,3-6H2,1-2H3/b8-7+
InChIKeyBRQPVRNDXIBORA-BQYQJAHWSA-N
MW200.23 g/mol
LogP1.61
Rot. Bonds3

About methyl (E)-3-(oxan-2-yloxy)but-2-enoate

methyl (E)-3-(oxan-2-yloxy)but-2-enoate (PubChem CID 10330403) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is methyl (E)-3-(oxan-2-yloxy)but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(oxan-2-yloxy)but-2-enoate
PubChem CID10330403
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Namemethyl (E)-3-(oxan-2-yloxy)but-2-enoate
SMILESCOC(=O)/C=C(\C)OC1CCCCO1
InChIInChI=1S/C10H16O4/c1-8(7-9(11)12-2)14-10-5-3-4-6-13-10/h7,10H,3-6H2,1-2H3/b8-7+
InChIKeyBRQPVRNDXIBORA-BQYQJAHWSA-N
XLogP1.61
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-4-(oxan-2-yloxy)-3-tributylstannylbut-2-enoate
CID 11081459
2-Butenoic acid, 4-(tetrahydro-2H-pyran-2-yloxy)-, methyl ester
CID 5367955
ethyl (E)-3-methyl-4-(oxan-2-yloxy)but-2-enoate
CID 11107104
ethyl (2E,4E,6E,8E)-10-(oxan-2-yloxy)deca-2,4,6,8-tetraenoate
CID 11483205
propan-2-yl (Z)-3-(1,4-dioxan-2-yloxy)but-2-enoate
CID 121222390
prop-2-enyl (Z)-3-(1,4-dioxan-2-yloxy)but-2-enoate
CID 162408943
ethyl (Z)-3-(1,4-dioxan-2-yloxy)but-2-enoate
CID 162414684
3-Methylbut-2-enoic acid, tetrahydropyran-2-yl ester
CID 559131
Acetic acid, 2,2'-(3,6-dimethoxy-1,4-dioxane-2,5-diylidene)bis-, dimethyl ester
CID 5366000
Methyl (2Z)-4-(tetrahydro-2H-pyran-2-yloxy)-2-butenoate
CID 5369208
methyl (2Z,6E)-8-(oxan-2-yloxy)octa-2,6-dien-4-ynoate
CID 10977872
Methyl 2-[3,6-dimethoxy-5-(2-methoxy-2-oxoethylidene)-1,4-dioxan-2-ylidene]acetate
CID 550082

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(oxan-2-yloxy)but-2-enoate?
The IUPAC name of methyl (E)-3-(oxan-2-yloxy)but-2-enoate (CID 10330403) is methyl (E)-3-(oxan-2-yloxy)but-2-enoate.
What is the SMILES notation for methyl (E)-3-(oxan-2-yloxy)but-2-enoate?
The canonical SMILES for methyl (E)-3-(oxan-2-yloxy)but-2-enoate is COC(=O)/C=C(\C)OC1CCCCO1.
What is the InChIKey of methyl (E)-3-(oxan-2-yloxy)but-2-enoate?
The InChIKey is BRQPVRNDXIBORA-BQYQJAHWSA-N. The full InChI is InChI=1S/C10H16O4/c1-8(7-9(11)12-2)14-10-5-3-4-6-13-10/h7,10H,3-6H2,1-2H3/b8-7+.
What are the key properties of methyl (E)-3-(oxan-2-yloxy)but-2-enoate?
methyl (E)-3-(oxan-2-yloxy)but-2-enoate has a molecular weight of 200.23 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(oxan-2-yloxy)but-2-enoate is sourced from PubChem (CID 10330403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).