ethyl (2E)-2-(oxolan-2-ylidene)butanoate

C10H16O3 — CID 11344407

IUPACethyl (2E)-2-(oxolan-2-ylidene)butanoate
SMILESCCOC(=O)/C(CC)=C1\CCCO1
InChIInChI=1S/C10H16O3/c1-3-8(10(11)12-4-2)9-6-5-7-13-9/h3-7H2,1-2H3/b9-8+
InChIKeyKEHOJVSQEWQZJX-CMDGGOBGSA-N
MW184.23 g/mol
LogP2.02
Rot. Bonds3

About ethyl (2E)-2-(oxolan-2-ylidene)butanoate

ethyl (2E)-2-(oxolan-2-ylidene)butanoate (PubChem CID 11344407) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is ethyl (2E)-2-(oxolan-2-ylidene)butanoate.

Molecular Properties

Compound Nameethyl (2E)-2-(oxolan-2-ylidene)butanoate
PubChem CID11344407
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Nameethyl (2E)-2-(oxolan-2-ylidene)butanoate
SMILESCCOC(=O)/C(CC)=C1\CCCO1
InChIInChI=1S/C10H16O3/c1-3-8(10(11)12-4-2)9-6-5-7-13-9/h3-7H2,1-2H3/b9-8+
InChIKeyKEHOJVSQEWQZJX-CMDGGOBGSA-N
XLogP2.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 52.02
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

tert-butyl (2E)-2-(oxolan-2-ylidene)pentanoate
CID 11172177
ethyl 2-(1,3-dioxan-2-ylidene)but-3-ynoate
CID 102321435
diethyl 2-cyclopropylidenebutanedioate
CID 69133715
[(2Z)-2-(oxolan-2-ylidene)propanoyl] 2-methylprop-2-eneperoxoate
CID 140575439
ethyl 2-cyclopropyl-2-oxoacetate
CID 18370816
ethyl 6-methyl-2,3,7,8,9,10-hexahydro-1H-benzo[f]chromene-5-carboxylate
CID 101370006
diethyl benzene-1,2-dicarboxylate;oxolan-2-one
CID 161111300
1,3-dioxonan-2-one;ethyl carbamate;urea
CID 155436579
ethyl 2-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-oxoacetate
CID 117419327
CID 159370772
CID 159370772
sodium;ethanolate;1-O-ethyl 2-O-ethyl oxalate;ethyl 2-oxo-2-(2-oxooxan-3-yl)acetate;oxan-2-one
CID 158711278
1,5-dioxecane-2,4-dione;ethyl hydrogen carbonate
CID 174534052

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-(oxolan-2-ylidene)butanoate?
The IUPAC name of ethyl (2E)-2-(oxolan-2-ylidene)butanoate (CID 11344407) is ethyl (2E)-2-(oxolan-2-ylidene)butanoate.
What is the SMILES notation for ethyl (2E)-2-(oxolan-2-ylidene)butanoate?
The canonical SMILES for ethyl (2E)-2-(oxolan-2-ylidene)butanoate is CCOC(=O)/C(CC)=C1\CCCO1.
What is the InChIKey of ethyl (2E)-2-(oxolan-2-ylidene)butanoate?
The InChIKey is KEHOJVSQEWQZJX-CMDGGOBGSA-N. The full InChI is InChI=1S/C10H16O3/c1-3-8(10(11)12-4-2)9-6-5-7-13-9/h3-7H2,1-2H3/b9-8+.
What are the key properties of ethyl (2E)-2-(oxolan-2-ylidene)butanoate?
ethyl (2E)-2-(oxolan-2-ylidene)butanoate has a molecular weight of 184.23 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(oxolan-2-ylidene)butanoate is sourced from PubChem (CID 11344407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).