2-methyl-3-oxodec-4-enoic acid

C11H18O3 — CID 160584572

IUPAC2-methyl-3-oxodec-4-enoic acid
SMILESCCCCCC=CC(=O)C(C)C(=O)O
InChIInChI=1S/C11H18O3/c1-3-4-5-6-7-8-10(12)9(2)11(13)14/h7-9H,3-6H2,1-2H3,(H,13,14)
InChIKeyMOLZDTBXSUPZTC-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.41
Rot. Bonds7

About 2-methyl-3-oxodec-4-enoic acid

2-methyl-3-oxodec-4-enoic acid (PubChem CID 160584572) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 2-methyl-3-oxodec-4-enoic acid.

Molecular Properties

Compound Name2-methyl-3-oxodec-4-enoic acid
PubChem CID160584572
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name2-methyl-3-oxodec-4-enoic acid
SMILESCCCCCC=CC(=O)C(C)C(=O)O
InChIInChI=1S/C11H18O3/c1-3-4-5-6-7-8-10(12)9(2)11(13)14/h7-9H,3-6H2,1-2H3,(H,13,14)
InChIKeyMOLZDTBXSUPZTC-UHFFFAOYSA-N
XLogP2.41
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-ethylidene-2-methylundec-4-enoic acid
CID 174953411
(Z)-oct-2-enoic acid
CID 5282713
iron;(E)-oct-2-enoic acid
CID 89456364
undec-2-enoic acid
CID 519180
(E)-oct-2-enoic acid;zirconium
CID 89456417
bis(heptadec-2-enoic acid);zinc
CID 172555643
icosa-2,11-dienoic acid
CID 54537818
2-[(Z)-oct-2-enyl]propanedioic acid
CID 156873558
icosa-2,12-dienoic acid
CID 174301675
octadec-2-enoic acid;hydrochloride
CID 175477245
alumane;hexadec-2-enoic acid
CID 174818671
copper;heptadec-2-enoic acid
CID 174878538

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxodec-4-enoic acid?
The IUPAC name of 2-methyl-3-oxodec-4-enoic acid (CID 160584572) is 2-methyl-3-oxodec-4-enoic acid.
What is the SMILES notation for 2-methyl-3-oxodec-4-enoic acid?
The canonical SMILES for 2-methyl-3-oxodec-4-enoic acid is CCCCCC=CC(=O)C(C)C(=O)O.
What is the InChIKey of 2-methyl-3-oxodec-4-enoic acid?
The InChIKey is MOLZDTBXSUPZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-3-4-5-6-7-8-10(12)9(2)11(13)14/h7-9H,3-6H2,1-2H3,(H,13,14).
What are the key properties of 2-methyl-3-oxodec-4-enoic acid?
2-methyl-3-oxodec-4-enoic acid has a molecular weight of 198.26 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxodec-4-enoic acid is sourced from PubChem (CID 160584572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).