(3E)-hexa-3,5-dienoic acid

C6H8O2 — CID 5312594

IUPAC(3E)-hexa-3,5-dienoic acid
SMILESC=C/C=C/CC(=O)O
InChIInChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-4H,1,5H2,(H,7,8)/b4-3+
InChIKeyKRMCNXUYEWISGE-ONEGZZNKSA-N
MW112.13 g/mol
LogP1.20
Rot. Bonds3

About (3E)-hexa-3,5-dienoic acid

(3E)-hexa-3,5-dienoic acid (PubChem CID 5312594) has the molecular formula C6H8O2 and a molecular weight of 112.13 g/mol. Its IUPAC name is (3E)-hexa-3,5-dienoic acid.

Molecular Properties

Compound Name(3E)-hexa-3,5-dienoic acid
PubChem CID5312594
Molecular FormulaC6H8O2
Molecular Weight112.13 g/mol
Exact Mass112.05
IUPAC Name(3E)-hexa-3,5-dienoic acid
SMILESC=C/C=C/CC(=O)O
InChIInChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-4H,1,5H2,(H,7,8)/b4-3+
InChIKeyKRMCNXUYEWISGE-ONEGZZNKSA-N
XLogP1.20
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.13
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

trans-3-Hexenoic acid
CID 5282708
3-Hexenoic acid, (Z)-
CID 5355152
trans-beta-Hydromuconic acid
CID 5351896
Hex-3-enoic acid
CID 20200
2-Methyl-3-pentenoic acid, (3Z)-
CID 71587183
2-Methylpent-3-enoic acid
CID 61969
2-Methyl-3-pentenoic acid, (3E)-
CID 6435866
(3E)-3-Pentenoic acid
CID 5282706
(3E)-3-Heptenoic acid
CID 5282710
3-Pentenoic acid
CID 21263
Mycomycin
CID 5461007
2,5-Cyclohexadiene-1-carboxylic acid
CID 78522

Frequently Asked Questions

What is the IUPAC name of (3E)-hexa-3,5-dienoic acid?
The IUPAC name of (3E)-hexa-3,5-dienoic acid (CID 5312594) is (3E)-hexa-3,5-dienoic acid.
What is the SMILES notation for (3E)-hexa-3,5-dienoic acid?
The canonical SMILES for (3E)-hexa-3,5-dienoic acid is C=C/C=C/CC(=O)O.
What is the InChIKey of (3E)-hexa-3,5-dienoic acid?
The InChIKey is KRMCNXUYEWISGE-ONEGZZNKSA-N. The full InChI is InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-4H,1,5H2,(H,7,8)/b4-3+.
What are the key properties of (3E)-hexa-3,5-dienoic acid?
(3E)-hexa-3,5-dienoic acid has a molecular weight of 112.13 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-hexa-3,5-dienoic acid is sourced from PubChem (CID 5312594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).