ethyl 4-(oxan-4-yl)but-2-enoate

C11H18O3 — CID 68938273

IUPACethyl 4-(oxan-4-yl)but-2-enoate
SMILESCCOC(=O)C=CCC1CCOCC1
InChIInChI=1S/C11H18O3/c1-2-14-11(12)5-3-4-10-6-8-13-9-7-10/h3,5,10H,2,4,6-9H2,1H3
InChIKeyYTVKHUKWVFQBJQ-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.92
Rot. Bonds4

About ethyl 4-(oxan-4-yl)but-2-enoate

ethyl 4-(oxan-4-yl)but-2-enoate (PubChem CID 68938273) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is ethyl 4-(oxan-4-yl)but-2-enoate.

Molecular Properties

Compound Nameethyl 4-(oxan-4-yl)but-2-enoate
PubChem CID68938273
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Nameethyl 4-(oxan-4-yl)but-2-enoate
SMILESCCOC(=O)C=CCC1CCOCC1
InChIInChI=1S/C11H18O3/c1-2-14-11(12)5-3-4-10-6-8-13-9-7-10/h3,5,10H,2,4,6-9H2,1H3
InChIKeyYTVKHUKWVFQBJQ-UHFFFAOYSA-N
XLogP1.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-pent-2-enyl]oxane
CID 134407828
ethyl (Z)-pent-2-enoate
CID 11332473
ethyl (E)-4-piperidin-2-ylbut-2-enoate
CID 12070400
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
ethyl (E)-4-(3-morpholin-4-ylpyrrolidin-1-yl)but-2-enoate
CID 80549488
ethyl (E)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
CID 11736033
ethyl (E)-4-(1,4-oxazepan-4-yl)but-2-enoate
CID 80549639
ethyl (E)-4-(oxetan-3-ylsulfanyl)but-2-enoate
CID 80546112
ethyl (E)-4-(cyclopentylmethoxy)but-2-enoate
CID 80545807
CID 88935582
CID 88935582
4-[(E)-but-2-enyl]oxane
CID 166726041
ethyl (Z)-4-[(2R)-oxan-2-yl]oxybut-2-enoate
CID 129386524

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(oxan-4-yl)but-2-enoate?
The IUPAC name of ethyl 4-(oxan-4-yl)but-2-enoate (CID 68938273) is ethyl 4-(oxan-4-yl)but-2-enoate.
What is the SMILES notation for ethyl 4-(oxan-4-yl)but-2-enoate?
The canonical SMILES for ethyl 4-(oxan-4-yl)but-2-enoate is CCOC(=O)C=CCC1CCOCC1.
What is the InChIKey of ethyl 4-(oxan-4-yl)but-2-enoate?
The InChIKey is YTVKHUKWVFQBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-2-14-11(12)5-3-4-10-6-8-13-9-7-10/h3,5,10H,2,4,6-9H2,1H3.
What are the key properties of ethyl 4-(oxan-4-yl)but-2-enoate?
ethyl 4-(oxan-4-yl)but-2-enoate has a molecular weight of 198.26 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(oxan-4-yl)but-2-enoate is sourced from PubChem (CID 68938273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).