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

C9H14O3 — CID 12652776

IUPAC(2E)-2-(2,2-dimethyloxan-4-ylidene)acetic acid
SMILESCC1(C)C/C(=C/C(=O)O)CCO1
InChIInChI=1S/C9H14O3/c1-9(2)6-7(3-4-12-9)5-8(10)11/h5H,3-4,6H2,1-2H3,(H,10,11)/b7-5+
InChIKeyGGKYLOSYHLNVFN-FNORWQNLSA-N
MW170.21 g/mol
LogP1.59
Rot. Bonds1

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

(2E)-2-(2,2-dimethyloxan-4-ylidene)acetic acid (PubChem CID 12652776) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (2E)-2-(2,2-dimethyloxan-4-ylidene)acetic acid.

Molecular Properties

Compound Name(2E)-2-(2,2-dimethyloxan-4-ylidene)acetic acid
PubChem CID12652776
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(2E)-2-(2,2-dimethyloxan-4-ylidene)acetic acid
SMILESCC1(C)C/C(=C/C(=O)O)CCO1
InChIInChI=1S/C9H14O3/c1-9(2)6-7(3-4-12-9)5-8(10)11/h5H,3-4,6H2,1-2H3,(H,10,11)/b7-5+
InChIKeyGGKYLOSYHLNVFN-FNORWQNLSA-N
XLogP1.59
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 ≤ 51.59
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 (2E)-2-(2,2-dimethyloxan-4-ylidene)acetic acid?
The IUPAC name of (2E)-2-(2,2-dimethyloxan-4-ylidene)acetic acid (CID 12652776) is (2E)-2-(2,2-dimethyloxan-4-ylidene)acetic acid.
What is the SMILES notation for (2E)-2-(2,2-dimethyloxan-4-ylidene)acetic acid?
The canonical SMILES for (2E)-2-(2,2-dimethyloxan-4-ylidene)acetic acid is CC1(C)C/C(=C/C(=O)O)CCO1.
What is the InChIKey of (2E)-2-(2,2-dimethyloxan-4-ylidene)acetic acid?
The InChIKey is GGKYLOSYHLNVFN-FNORWQNLSA-N. The full InChI is InChI=1S/C9H14O3/c1-9(2)6-7(3-4-12-9)5-8(10)11/h5H,3-4,6H2,1-2H3,(H,10,11)/b7-5+.
What are the key properties of (2E)-2-(2,2-dimethyloxan-4-ylidene)acetic acid?
(2E)-2-(2,2-dimethyloxan-4-ylidene)acetic acid has a molecular weight of 170.21 g/mol, XLogP of 1.59, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(2,2-dimethyloxan-4-ylidene)acetic acid is sourced from PubChem (CID 12652776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).