(2E)-2,6-dimethylhepta-2,5-dienoic acid

C9H14O2 — CID 15885837

IUPAC(2E)-2,6-dimethylhepta-2,5-dienoic acid
SMILESCC(C)=CC/C=C(\C)C(=O)O
InChIInChI=1S/C9H14O2/c1-7(2)5-4-6-8(3)9(10)11/h5-6H,4H2,1-3H3,(H,10,11)/b8-6+
InChIKeyIGQGIACCENRGLM-SOFGYWHQSA-N
MW154.21 g/mol
LogP2.37
Rot. Bonds3

About (2E)-2,6-dimethylhepta-2,5-dienoic acid

(2E)-2,6-dimethylhepta-2,5-dienoic acid (PubChem CID 15885837) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is (2E)-2,6-dimethylhepta-2,5-dienoic acid.

Molecular Properties

Compound Name(2E)-2,6-dimethylhepta-2,5-dienoic acid
PubChem CID15885837
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name(2E)-2,6-dimethylhepta-2,5-dienoic acid
SMILESCC(C)=CC/C=C(\C)C(=O)O
InChIInChI=1S/C9H14O2/c1-7(2)5-4-6-8(3)9(10)11/h5-6H,4H2,1-3H3,(H,10,11)/b8-6+
InChIKeyIGQGIACCENRGLM-SOFGYWHQSA-N
XLogP2.37
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2,6-dimethylhepta-2,5-dienoic acid?
The IUPAC name of (2E)-2,6-dimethylhepta-2,5-dienoic acid (CID 15885837) is (2E)-2,6-dimethylhepta-2,5-dienoic acid.
What is the SMILES notation for (2E)-2,6-dimethylhepta-2,5-dienoic acid?
The canonical SMILES for (2E)-2,6-dimethylhepta-2,5-dienoic acid is CC(C)=CC/C=C(\C)C(=O)O.
What is the InChIKey of (2E)-2,6-dimethylhepta-2,5-dienoic acid?
The InChIKey is IGQGIACCENRGLM-SOFGYWHQSA-N. The full InChI is InChI=1S/C9H14O2/c1-7(2)5-4-6-8(3)9(10)11/h5-6H,4H2,1-3H3,(H,10,11)/b8-6+.
What are the key properties of (2E)-2,6-dimethylhepta-2,5-dienoic acid?
(2E)-2,6-dimethylhepta-2,5-dienoic acid has a molecular weight of 154.21 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2,6-dimethylhepta-2,5-dienoic acid is sourced from PubChem (CID 15885837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).