4-ethoxy-4-oxobut-2-enoic acid;styrene

C14H16O4 — CID 67582613

IUPAC4-ethoxy-4-oxobut-2-enoic acid;styrene
SMILESC=Cc1ccccc1.CCOC(=O)C=CC(=O)O
InChIInChI=1S/C8H8.C6H8O4/c1-2-8-6-4-3-5-7-8;1-2-10-6(9)4-3-5(7)8/h2-7H,1H2;3-4H,2H2,1H3,(H,7,8)
InChIKeyFIWQKJBSPKNFAM-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.52
Rot. Bonds4

About 4-ethoxy-4-oxobut-2-enoic acid;styrene

4-ethoxy-4-oxobut-2-enoic acid;styrene (PubChem CID 67582613) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is 4-ethoxy-4-oxobut-2-enoic acid;styrene.

Molecular Properties

Compound Name4-ethoxy-4-oxobut-2-enoic acid;styrene
PubChem CID67582613
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name4-ethoxy-4-oxobut-2-enoic acid;styrene
SMILESC=Cc1ccccc1.CCOC(=O)C=CC(=O)O
InChIInChI=1S/C8H8.C6H8O4/c1-2-8-6-4-3-5-7-8;1-2-10-6(9)4-3-5(7)8/h2-7H,1H2;3-4H,2H2,1H3,(H,7,8)
InChIKeyFIWQKJBSPKNFAM-UHFFFAOYSA-N
XLogP2.52
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-but-2-enoate;styrene
CID 174773304
dibutyl but-2-enedioate;styrene
CID 70528436
(Z)-but-2-enedioic acid;styrene
CID 67731875
ethyl 3-isocyanatoprop-2-enoate;styrene
CID 86748140
diethyl but-2-enedioate;4-ethoxy-4-oxobut-2-enoic acid
CID 158661687
but-2-enedioic acid;ethane-1,2-diol;styrene
CID 157276113
(Z)-but-2-enedioic acid;2-hydroxypropyl prop-2-enoate;styrene
CID 159660578
(E)-4-ethoxy-4-oxobut-2-enoic acid;zinc
CID 6450328
(Z)-4-ethoxy-4-oxobut-2-enoic acid;gadolinium
CID 175407847
CID 87309385
CID 87309385
sodium (E)-4-ethoxy-4-oxobut-2-enoic acid
CID 20838311
carbonic acid;(Z)-4-ethoxy-4-oxobut-2-enoic acid
CID 175217874

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-4-oxobut-2-enoic acid;styrene?
The IUPAC name of 4-ethoxy-4-oxobut-2-enoic acid;styrene (CID 67582613) is 4-ethoxy-4-oxobut-2-enoic acid;styrene.
What is the SMILES notation for 4-ethoxy-4-oxobut-2-enoic acid;styrene?
The canonical SMILES for 4-ethoxy-4-oxobut-2-enoic acid;styrene is C=Cc1ccccc1.CCOC(=O)C=CC(=O)O.
What is the InChIKey of 4-ethoxy-4-oxobut-2-enoic acid;styrene?
The InChIKey is FIWQKJBSPKNFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8.C6H8O4/c1-2-8-6-4-3-5-7-8;1-2-10-6(9)4-3-5(7)8/h2-7H,1H2;3-4H,2H2,1H3,(H,7,8).
What are the key properties of 4-ethoxy-4-oxobut-2-enoic acid;styrene?
4-ethoxy-4-oxobut-2-enoic acid;styrene has a molecular weight of 248.28 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-4-oxobut-2-enoic acid;styrene is sourced from PubChem (CID 67582613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).