ethyl (Z)-3-methyl-4-(oxan-2-yloxy)but-2-enoate

C12H20O4 — CID 11117798

IUPACethyl (Z)-3-methyl-4-(oxan-2-yloxy)but-2-enoate
SMILESCCOC(=O)/C=C(/C)COC1CCCCO1
InChIInChI=1S/C12H20O4/c1-3-14-11(13)8-10(2)9-16-12-6-4-5-7-15-12/h8,12H,3-7,9H2,1-2H3/b10-8-
InChIKeySMGGCRYIPNJOJP-NTMALXAHSA-N
MW228.29 g/mol
LogP2.04
Rot. Bonds5

About ethyl (Z)-3-methyl-4-(oxan-2-yloxy)but-2-enoate

ethyl (Z)-3-methyl-4-(oxan-2-yloxy)but-2-enoate (PubChem CID 11117798) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is ethyl (Z)-3-methyl-4-(oxan-2-yloxy)but-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-methyl-4-(oxan-2-yloxy)but-2-enoate
PubChem CID11117798
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Nameethyl (Z)-3-methyl-4-(oxan-2-yloxy)but-2-enoate
SMILESCCOC(=O)/C=C(/C)COC1CCCCO1
InChIInChI=1S/C12H20O4/c1-3-14-11(13)8-10(2)9-16-12-6-4-5-7-15-12/h8,12H,3-7,9H2,1-2H3/b10-8-
InChIKeySMGGCRYIPNJOJP-NTMALXAHSA-N
XLogP2.04
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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
methyl (2E,4E)-2-methyl-6-(oxan-2-yloxy)hexa-2,4-dienoate
CID 134902146
2-[(E)-2-methylbut-2-enoxy]tetrahydropyran
CID 12623536
2-(Oxan-2-yloxy)ethyl 2-methylprop-2-enoate
CID 19738332
methyl 4-methyl-3-[2-(tetrahydro-2H-pyran-2-yloxy)ethyl]-2-pentenoate
CID 86690515
methyl (2E,4Z)-3-methyl-6-(oxan-2-yloxy)hexa-2,4-dienoate
CID 5469965
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
ethyl (E)-4,4-diethoxy-3-methylbut-2-enoate
CID 12386519
2-[(Z)-2-methylbut-2-enoxy]oxane
CID 12623535
ethyl (E)-5-(1,3-dioxan-2-yl)-3-methylpent-2-enoate
CID 132536224

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-methyl-4-(oxan-2-yloxy)but-2-enoate?
The IUPAC name of ethyl (Z)-3-methyl-4-(oxan-2-yloxy)but-2-enoate (CID 11117798) is ethyl (Z)-3-methyl-4-(oxan-2-yloxy)but-2-enoate.
What is the SMILES notation for ethyl (Z)-3-methyl-4-(oxan-2-yloxy)but-2-enoate?
The canonical SMILES for ethyl (Z)-3-methyl-4-(oxan-2-yloxy)but-2-enoate is CCOC(=O)/C=C(/C)COC1CCCCO1.
What is the InChIKey of ethyl (Z)-3-methyl-4-(oxan-2-yloxy)but-2-enoate?
The InChIKey is SMGGCRYIPNJOJP-NTMALXAHSA-N. The full InChI is InChI=1S/C12H20O4/c1-3-14-11(13)8-10(2)9-16-12-6-4-5-7-15-12/h8,12H,3-7,9H2,1-2H3/b10-8-.
What are the key properties of ethyl (Z)-3-methyl-4-(oxan-2-yloxy)but-2-enoate?
ethyl (Z)-3-methyl-4-(oxan-2-yloxy)but-2-enoate has a molecular weight of 228.29 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-methyl-4-(oxan-2-yloxy)but-2-enoate is sourced from PubChem (CID 11117798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).