(Z)-3-ethenyl-4-oxo-2-[(Z)-prop-1-enyl]hex-2-enoic acid

C11H14O3 — CID 168936695

IUPAC(Z)-3-ethenyl-4-oxo-2-[(Z)-prop-1-enyl]hex-2-enoic acid
SMILESC=C/C(C(=O)CC)=C(\C=C/C)C(=O)O
InChIInChI=1S/C11H14O3/c1-4-7-9(11(13)14)8(5-2)10(12)6-3/h4-5,7H,2,6H2,1,3H3,(H,13,14)/b7-4-,9-8-
InChIKeyVJAYSABQPUODBK-UHWGBUKQSA-N
MW194.23 g/mol
LogP2.11
Rot. Bonds5

About (Z)-3-ethenyl-4-oxo-2-[(Z)-prop-1-enyl]hex-2-enoic acid

(Z)-3-ethenyl-4-oxo-2-[(Z)-prop-1-enyl]hex-2-enoic acid (PubChem CID 168936695) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is (Z)-3-ethenyl-4-oxo-2-[(Z)-prop-1-enyl]hex-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-ethenyl-4-oxo-2-[(Z)-prop-1-enyl]hex-2-enoic acid
PubChem CID168936695
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name(Z)-3-ethenyl-4-oxo-2-[(Z)-prop-1-enyl]hex-2-enoic acid
SMILESC=C/C(C(=O)CC)=C(\C=C/C)C(=O)O
InChIInChI=1S/C11H14O3/c1-4-7-9(11(13)14)8(5-2)10(12)6-3/h4-5,7H,2,6H2,1,3H3,(H,13,14)/b7-4-,9-8-
InChIKeyVJAYSABQPUODBK-UHWGBUKQSA-N
XLogP2.11
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 52.11
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
CID 142315455
(Z)-2-[(Z)-but-1-enyl]-3-ethenylbut-2-enedioic acid;ethane
CID 142315454
(4Z)-5-amino-4-ethenylhepta-4,6-dien-3-one
CID 156794356
acetaldehyde;2-oxobutanoic acid
CID 157461370
4-amino-1-[5-(3-cyclohexyl-3-oxopropyl)oxolan-2-yl]-1-methylpyrimidin-1-ium-2-one;ethane;(Z)-3-ethenyl-4-oxo-2-[(Z)-prop-1-enyl]hex-2-enoic acid
CID 168936694
ethane;(3E,5Z)-4-propylhepta-1,3,5-trien-3-ol
CID 143682761
(4Z)-N,5-dimethyl-4-[(Z)-prop-1-enyl]hepta-4,6-dien-3-imine;ethane
CID 143773644
ethane;(2E,4Z)-2-ethenyl-3-ethyl-N-(oxomethyl)hexa-2,4-dienamide;uranium
CID 166091369
but-2-enoic acid;2-methylidenebut-3-enoic acid
CID 174401029
but-2-enoic acid;pentan-3-one
CID 173308572
(5Z)-hepta-1,5-dien-3-one
CID 13310111
4-sulfanylidenehex-5-en-3-one
CID 123185791

Frequently Asked Questions

What is the IUPAC name of (Z)-3-ethenyl-4-oxo-2-[(Z)-prop-1-enyl]hex-2-enoic acid?
The IUPAC name of (Z)-3-ethenyl-4-oxo-2-[(Z)-prop-1-enyl]hex-2-enoic acid (CID 168936695) is (Z)-3-ethenyl-4-oxo-2-[(Z)-prop-1-enyl]hex-2-enoic acid.
What is the SMILES notation for (Z)-3-ethenyl-4-oxo-2-[(Z)-prop-1-enyl]hex-2-enoic acid?
The canonical SMILES for (Z)-3-ethenyl-4-oxo-2-[(Z)-prop-1-enyl]hex-2-enoic acid is C=C/C(C(=O)CC)=C(\C=C/C)C(=O)O.
What is the InChIKey of (Z)-3-ethenyl-4-oxo-2-[(Z)-prop-1-enyl]hex-2-enoic acid?
The InChIKey is VJAYSABQPUODBK-UHWGBUKQSA-N. The full InChI is InChI=1S/C11H14O3/c1-4-7-9(11(13)14)8(5-2)10(12)6-3/h4-5,7H,2,6H2,1,3H3,(H,13,14)/b7-4-,9-8-.
What are the key properties of (Z)-3-ethenyl-4-oxo-2-[(Z)-prop-1-enyl]hex-2-enoic acid?
(Z)-3-ethenyl-4-oxo-2-[(Z)-prop-1-enyl]hex-2-enoic acid has a molecular weight of 194.23 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-ethenyl-4-oxo-2-[(Z)-prop-1-enyl]hex-2-enoic acid is sourced from PubChem (CID 168936695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).