6-formyl-2-methylundeca-2,4-dienoic acid

C13H20O3 — CID 123816566

IUPAC6-formyl-2-methylundeca-2,4-dienoic acid
SMILESCCCCCC(C=O)C=CC=C(C)C(=O)O
InChIInChI=1S/C13H20O3/c1-3-4-5-8-12(10-14)9-6-7-11(2)13(15)16/h6-7,9-10,12H,3-5,8H2,1-2H3,(H,15,16)
InChIKeyPLWSJDPAXWSVJG-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.97
Rot. Bonds8

About 6-formyl-2-methylundeca-2,4-dienoic acid

6-formyl-2-methylundeca-2,4-dienoic acid (PubChem CID 123816566) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 6-formyl-2-methylundeca-2,4-dienoic acid.

Molecular Properties

Compound Name6-formyl-2-methylundeca-2,4-dienoic acid
PubChem CID123816566
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name6-formyl-2-methylundeca-2,4-dienoic acid
SMILESCCCCCC(C=O)C=CC=C(C)C(=O)O
InChIInChI=1S/C13H20O3/c1-3-4-5-8-12(10-14)9-6-7-11(2)13(15)16/h6-7,9-10,12H,3-5,8H2,1-2H3,(H,15,16)
InChIKeyPLWSJDPAXWSVJG-UHFFFAOYSA-N
XLogP2.97
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-undecylpropanedial
CID 20505732
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5-ethyl-2-methylheptadec-2-enoic acid
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(E)-4-ethyl-2-methylundec-2-enoic acid
CID 23505055
2-methyl-4-propyldec-2-enoic acid
CID 173472927
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2,5-dimethylheptadec-2-enoic acid
CID 54050790
5-hydroxy-2-methyltridec-2-enoic acid
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acetic acid;heptatriacontan-19-amine
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acetic acid;nonane
CID 174272180
acetic acid;decane
CID 172853582

Frequently Asked Questions

What is the IUPAC name of 6-formyl-2-methylundeca-2,4-dienoic acid?
The IUPAC name of 6-formyl-2-methylundeca-2,4-dienoic acid (CID 123816566) is 6-formyl-2-methylundeca-2,4-dienoic acid.
What is the SMILES notation for 6-formyl-2-methylundeca-2,4-dienoic acid?
The canonical SMILES for 6-formyl-2-methylundeca-2,4-dienoic acid is CCCCCC(C=O)C=CC=C(C)C(=O)O.
What is the InChIKey of 6-formyl-2-methylundeca-2,4-dienoic acid?
The InChIKey is PLWSJDPAXWSVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-3-4-5-8-12(10-14)9-6-7-11(2)13(15)16/h6-7,9-10,12H,3-5,8H2,1-2H3,(H,15,16).
What are the key properties of 6-formyl-2-methylundeca-2,4-dienoic acid?
6-formyl-2-methylundeca-2,4-dienoic acid has a molecular weight of 224.30 g/mol, XLogP of 2.97, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-formyl-2-methylundeca-2,4-dienoic acid is sourced from PubChem (CID 123816566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).