(2E)-2,5-dimethylhexa-2,4-dienoic acid

C8H12O2 — CID 18632121

IUPAC(2E)-2,5-dimethylhexa-2,4-dienoic acid
SMILESCC(C)=C/C=C(\C)C(=O)O
InChIInChI=1S/C8H12O2/c1-6(2)4-5-7(3)8(9)10/h4-5H,1-3H3,(H,9,10)/b7-5+
InChIKeyYGLNXMOCZLUGEO-FNORWQNLSA-N
MW140.18 g/mol
LogP1.98
Rot. Bonds2

About (2E)-2,5-dimethylhexa-2,4-dienoic acid

(2E)-2,5-dimethylhexa-2,4-dienoic acid (PubChem CID 18632121) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is (2E)-2,5-dimethylhexa-2,4-dienoic acid.

Molecular Properties

Compound Name(2E)-2,5-dimethylhexa-2,4-dienoic acid
PubChem CID18632121
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name(2E)-2,5-dimethylhexa-2,4-dienoic acid
SMILESCC(C)=C/C=C(\C)C(=O)O
InChIInChI=1S/C8H12O2/c1-6(2)4-5-7(3)8(9)10/h4-5H,1-3H3,(H,9,10)/b7-5+
InChIKeyYGLNXMOCZLUGEO-FNORWQNLSA-N
XLogP1.98
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2,5-dimethylhexa-2,4-dienoic acid?
The IUPAC name of (2E)-2,5-dimethylhexa-2,4-dienoic acid (CID 18632121) is (2E)-2,5-dimethylhexa-2,4-dienoic acid.
What is the SMILES notation for (2E)-2,5-dimethylhexa-2,4-dienoic acid?
The canonical SMILES for (2E)-2,5-dimethylhexa-2,4-dienoic acid is CC(C)=C/C=C(\C)C(=O)O.
What is the InChIKey of (2E)-2,5-dimethylhexa-2,4-dienoic acid?
The InChIKey is YGLNXMOCZLUGEO-FNORWQNLSA-N. The full InChI is InChI=1S/C8H12O2/c1-6(2)4-5-7(3)8(9)10/h4-5H,1-3H3,(H,9,10)/b7-5+.
What are the key properties of (2E)-2,5-dimethylhexa-2,4-dienoic acid?
(2E)-2,5-dimethylhexa-2,4-dienoic acid has a molecular weight of 140.18 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2,5-dimethylhexa-2,4-dienoic acid is sourced from PubChem (CID 18632121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).