(Z)-4-butoxy-4-oxobut-2-enoic acid;styrene

C16H20O4 — CID 6441456

IUPAC(Z)-4-butoxy-4-oxobut-2-enoic acid;styrene
SMILESC=Cc1ccccc1.CCCCOC(=O)/C=C\C(=O)O
InChIInChI=1S/C8H12O4.C8H8/c1-2-3-6-12-8(11)5-4-7(9)10;1-2-8-6-4-3-5-7-8/h4-5H,2-3,6H2,1H3,(H,9,10);2-7H,1H2/b5-4-;
InChIKeyAAFCVNRTKWSHAI-MKWAYWHRSA-N
MW276.33 g/mol
LogP3.30
Rot. Bonds6

About (Z)-4-butoxy-4-oxobut-2-enoic acid;styrene

(Z)-4-butoxy-4-oxobut-2-enoic acid;styrene (PubChem CID 6441456) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is (Z)-4-butoxy-4-oxobut-2-enoic acid;styrene.

Molecular Properties

Compound Name(Z)-4-butoxy-4-oxobut-2-enoic acid;styrene
PubChem CID6441456
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name(Z)-4-butoxy-4-oxobut-2-enoic acid;styrene
SMILESC=Cc1ccccc1.CCCCOC(=O)/C=C\C(=O)O
InChIInChI=1S/C8H12O4.C8H8/c1-2-3-6-12-8(11)5-4-7(9)10;1-2-8-6-4-3-5-7-8/h4-5H,2-3,6H2,1H3,(H,9,10);2-7H,1H2/b5-4-;
InChIKeyAAFCVNRTKWSHAI-MKWAYWHRSA-N
XLogP3.30
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-butoxy-4-oxobut-2-enoic acid;styrene?
The IUPAC name of (Z)-4-butoxy-4-oxobut-2-enoic acid;styrene (CID 6441456) is (Z)-4-butoxy-4-oxobut-2-enoic acid;styrene.
What is the SMILES notation for (Z)-4-butoxy-4-oxobut-2-enoic acid;styrene?
The canonical SMILES for (Z)-4-butoxy-4-oxobut-2-enoic acid;styrene is C=Cc1ccccc1.CCCCOC(=O)/C=C\C(=O)O.
What is the InChIKey of (Z)-4-butoxy-4-oxobut-2-enoic acid;styrene?
The InChIKey is AAFCVNRTKWSHAI-MKWAYWHRSA-N. The full InChI is InChI=1S/C8H12O4.C8H8/c1-2-3-6-12-8(11)5-4-7(9)10;1-2-8-6-4-3-5-7-8/h4-5H,2-3,6H2,1H3,(H,9,10);2-7H,1H2/b5-4-;.
What are the key properties of (Z)-4-butoxy-4-oxobut-2-enoic acid;styrene?
(Z)-4-butoxy-4-oxobut-2-enoic acid;styrene has a molecular weight of 276.33 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-butoxy-4-oxobut-2-enoic acid;styrene is sourced from PubChem (CID 6441456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).