5-formyl-2,4,4-trimethylheptanoic acid

C11H20O3 — CID 58489206

IUPAC5-formyl-2,4,4-trimethylheptanoic acid
SMILESCCC(C=O)C(C)(C)CC(C)C(=O)O
InChIInChI=1S/C11H20O3/c1-5-9(7-12)11(3,4)6-8(2)10(13)14/h7-9H,5-6H2,1-4H3,(H,13,14)
InChIKeyQKLWBWZFLKLVJT-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.35
Rot. Bonds6

About 5-formyl-2,4,4-trimethylheptanoic acid

5-formyl-2,4,4-trimethylheptanoic acid (PubChem CID 58489206) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is 5-formyl-2,4,4-trimethylheptanoic acid.

Molecular Properties

Compound Name5-formyl-2,4,4-trimethylheptanoic acid
PubChem CID58489206
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name5-formyl-2,4,4-trimethylheptanoic acid
SMILESCCC(C=O)C(C)(C)CC(C)C(=O)O
InChIInChI=1S/C11H20O3/c1-5-9(7-12)11(3,4)6-8(2)10(13)14/h7-9H,5-6H2,1-4H3,(H,13,14)
InChIKeyQKLWBWZFLKLVJT-UHFFFAOYSA-N
XLogP2.35
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-formyl-2,4,4-trimethylheptanoic acid?
The IUPAC name of 5-formyl-2,4,4-trimethylheptanoic acid (CID 58489206) is 5-formyl-2,4,4-trimethylheptanoic acid.
What is the SMILES notation for 5-formyl-2,4,4-trimethylheptanoic acid?
The canonical SMILES for 5-formyl-2,4,4-trimethylheptanoic acid is CCC(C=O)C(C)(C)CC(C)C(=O)O.
What is the InChIKey of 5-formyl-2,4,4-trimethylheptanoic acid?
The InChIKey is QKLWBWZFLKLVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-5-9(7-12)11(3,4)6-8(2)10(13)14/h7-9H,5-6H2,1-4H3,(H,13,14).
What are the key properties of 5-formyl-2,4,4-trimethylheptanoic acid?
5-formyl-2,4,4-trimethylheptanoic acid has a molecular weight of 200.28 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-formyl-2,4,4-trimethylheptanoic acid is sourced from PubChem (CID 58489206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).