2-(2,6-dimethyloxan-4-ylidene)acetic acid

C9H14O3 — CID 22965759

IUPAC2-(2,6-dimethyloxan-4-ylidene)acetic acid
SMILESCC1CC(=CC(=O)O)CC(C)O1
InChIInChI=1S/C9H14O3/c1-6-3-8(5-9(10)11)4-7(2)12-6/h5-7H,3-4H2,1-2H3,(H,10,11)
InChIKeyHWZHSWANGYBRFC-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.58
Rot. Bonds1

About 2-(2,6-dimethyloxan-4-ylidene)acetic acid

2-(2,6-dimethyloxan-4-ylidene)acetic acid (PubChem CID 22965759) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 2-(2,6-dimethyloxan-4-ylidene)acetic acid.

Molecular Properties

Compound Name2-(2,6-dimethyloxan-4-ylidene)acetic acid
PubChem CID22965759
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name2-(2,6-dimethyloxan-4-ylidene)acetic acid
SMILESCC1CC(=CC(=O)O)CC(C)O1
InChIInChI=1S/C9H14O3/c1-6-3-8(5-9(10)11)4-7(2)12-6/h5-7H,3-4H2,1-2H3,(H,10,11)
InChIKeyHWZHSWANGYBRFC-UHFFFAOYSA-N
XLogP1.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethyloxan-4-ylidene)acetic acid?
The IUPAC name of 2-(2,6-dimethyloxan-4-ylidene)acetic acid (CID 22965759) is 2-(2,6-dimethyloxan-4-ylidene)acetic acid.
What is the SMILES notation for 2-(2,6-dimethyloxan-4-ylidene)acetic acid?
The canonical SMILES for 2-(2,6-dimethyloxan-4-ylidene)acetic acid is CC1CC(=CC(=O)O)CC(C)O1.
What is the InChIKey of 2-(2,6-dimethyloxan-4-ylidene)acetic acid?
The InChIKey is HWZHSWANGYBRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-6-3-8(5-9(10)11)4-7(2)12-6/h5-7H,3-4H2,1-2H3,(H,10,11).
What are the key properties of 2-(2,6-dimethyloxan-4-ylidene)acetic acid?
2-(2,6-dimethyloxan-4-ylidene)acetic acid has a molecular weight of 170.21 g/mol, XLogP of 1.58, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethyloxan-4-ylidene)acetic acid is sourced from PubChem (CID 22965759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).