5-methyl-2-(4-oxobut-2-en-2-yl)hex-4-enoic acid

C11H16O3 — CID 154482515

IUPAC5-methyl-2-(4-oxobut-2-en-2-yl)hex-4-enoic acid
SMILESCC(C)=CCC(C(=O)O)C(C)=CC=O
InChIInChI=1S/C11H16O3/c1-8(2)4-5-10(11(13)14)9(3)6-7-12/h4,6-7,10H,5H2,1-3H3,(H,13,14)
InChIKeyWVCFBGKUHCMXKS-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.19
Rot. Bonds5

About 5-methyl-2-(4-oxobut-2-en-2-yl)hex-4-enoic acid

5-methyl-2-(4-oxobut-2-en-2-yl)hex-4-enoic acid (PubChem CID 154482515) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 5-methyl-2-(4-oxobut-2-en-2-yl)hex-4-enoic acid.

Molecular Properties

Compound Name5-methyl-2-(4-oxobut-2-en-2-yl)hex-4-enoic acid
PubChem CID154482515
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name5-methyl-2-(4-oxobut-2-en-2-yl)hex-4-enoic acid
SMILESCC(C)=CCC(C(=O)O)C(C)=CC=O
InChIInChI=1S/C11H16O3/c1-8(2)4-5-10(11(13)14)9(3)6-7-12/h4,6-7,10H,5H2,1-3H3,(H,13,14)
InChIKeyWVCFBGKUHCMXKS-UHFFFAOYSA-N
XLogP2.19
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(4-oxobut-2-en-2-yl)hex-4-enoic acid?
The IUPAC name of 5-methyl-2-(4-oxobut-2-en-2-yl)hex-4-enoic acid (CID 154482515) is 5-methyl-2-(4-oxobut-2-en-2-yl)hex-4-enoic acid.
What is the SMILES notation for 5-methyl-2-(4-oxobut-2-en-2-yl)hex-4-enoic acid?
The canonical SMILES for 5-methyl-2-(4-oxobut-2-en-2-yl)hex-4-enoic acid is CC(C)=CCC(C(=O)O)C(C)=CC=O.
What is the InChIKey of 5-methyl-2-(4-oxobut-2-en-2-yl)hex-4-enoic acid?
The InChIKey is WVCFBGKUHCMXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-8(2)4-5-10(11(13)14)9(3)6-7-12/h4,6-7,10H,5H2,1-3H3,(H,13,14).
What are the key properties of 5-methyl-2-(4-oxobut-2-en-2-yl)hex-4-enoic acid?
5-methyl-2-(4-oxobut-2-en-2-yl)hex-4-enoic acid has a molecular weight of 196.25 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(4-oxobut-2-en-2-yl)hex-4-enoic acid is sourced from PubChem (CID 154482515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).