(2Z)-3-acetyl-2-ethenylpenta-2,4-dienoic acid;ethane

C11H16O3 — CID 166529306

IUPAC(2Z)-3-acetyl-2-ethenylpenta-2,4-dienoic acid;ethane
SMILESC=C/C(C(C)=O)=C(\C=C)C(=O)O.CC
InChIInChI=1S/C9H10O3.C2H6/c1-4-7(6(3)10)8(5-2)9(11)12;1-2/h4-5H,1-2H2,3H3,(H,11,12);1-2H3/b8-7-;
InChIKeySTQSAFDDEDJEJT-CFYXSCKTSA-N
MW196.25 g/mol
LogP2.35
Rot. Bonds4

About (2Z)-3-acetyl-2-ethenylpenta-2,4-dienoic acid;ethane

(2Z)-3-acetyl-2-ethenylpenta-2,4-dienoic acid;ethane (PubChem CID 166529306) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (2Z)-3-acetyl-2-ethenylpenta-2,4-dienoic acid;ethane.

Molecular Properties

Compound Name(2Z)-3-acetyl-2-ethenylpenta-2,4-dienoic acid;ethane
PubChem CID166529306
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(2Z)-3-acetyl-2-ethenylpenta-2,4-dienoic acid;ethane
SMILESC=C/C(C(C)=O)=C(\C=C)C(=O)O.CC
InChIInChI=1S/C9H10O3.C2H6/c1-4-7(6(3)10)8(5-2)9(11)12;1-2/h4-5H,1-2H2,3H3,(H,11,12);1-2H3/b8-7-;
InChIKeySTQSAFDDEDJEJT-CFYXSCKTSA-N
XLogP2.35
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-[(Z)-but-1-enyl]-3-ethenylbut-2-enedioic acid;ethane
CID 142315454
(Z)-2-[(Z)-but-1-enyl]-3-ethenylbut-2-enedioic acid
CID 142315455
ethane;2-methylprop-2-enoic acid;prop-2-enoic acid
CID 173217491
(3Z)-3-ethenyl-4-methylsulfanylhexa-3,5-dien-2-one
CID 142969855
(2Z,4Z)-3,5-dichloro-2-ethenyl-4-fluorohexa-2,4-dienoic acid
CID 143014667
N,N-dimethylmethanamine;prop-2-enoic acid
CID 87439346
acetic acid;2-methylbuta-1,3-diene
CID 162329319
2-methylprop-2-enoic acid;propan-2-one;prop-2-enoic acid
CID 174363133
manganese(2+);2-oxopropanoic acid
CID 162367990
ethane;(3E)-3-ethenyl-5-hydroxyhexa-3,5-dien-2-one
CID 169155574
hydrazine;bis(prop-2-enoic acid)
CID 160974981
ethane;bis(2-methylprop-2-enoic acid)
CID 87619293

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-acetyl-2-ethenylpenta-2,4-dienoic acid;ethane?
The IUPAC name of (2Z)-3-acetyl-2-ethenylpenta-2,4-dienoic acid;ethane (CID 166529306) is (2Z)-3-acetyl-2-ethenylpenta-2,4-dienoic acid;ethane.
What is the SMILES notation for (2Z)-3-acetyl-2-ethenylpenta-2,4-dienoic acid;ethane?
The canonical SMILES for (2Z)-3-acetyl-2-ethenylpenta-2,4-dienoic acid;ethane is C=C/C(C(C)=O)=C(\C=C)C(=O)O.CC.
What is the InChIKey of (2Z)-3-acetyl-2-ethenylpenta-2,4-dienoic acid;ethane?
The InChIKey is STQSAFDDEDJEJT-CFYXSCKTSA-N. The full InChI is InChI=1S/C9H10O3.C2H6/c1-4-7(6(3)10)8(5-2)9(11)12;1-2/h4-5H,1-2H2,3H3,(H,11,12);1-2H3/b8-7-;.
What are the key properties of (2Z)-3-acetyl-2-ethenylpenta-2,4-dienoic acid;ethane?
(2Z)-3-acetyl-2-ethenylpenta-2,4-dienoic acid;ethane has a molecular weight of 196.25 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-acetyl-2-ethenylpenta-2,4-dienoic acid;ethane is sourced from PubChem (CID 166529306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).