hexa-4,5-dienoic acid

C6H8O2 — CID 11137123

IUPAChexa-4,5-dienoic acid
SMILESC=C=CCCC(=O)O
InChIInChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h3H,1,4-5H2,(H,7,8)
InChIKeyFEXCPDFDTUXECI-UHFFFAOYSA-N
MW112.13 g/mol
LogP1.19
Rot. Bonds3

About hexa-4,5-dienoic acid

hexa-4,5-dienoic acid (PubChem CID 11137123) has the molecular formula C6H8O2 and a molecular weight of 112.13 g/mol. Its IUPAC name is hexa-4,5-dienoic acid.

Molecular Properties

Compound Namehexa-4,5-dienoic acid
PubChem CID11137123
Molecular FormulaC6H8O2
Molecular Weight112.13 g/mol
Exact Mass112.05
IUPAC Namehexa-4,5-dienoic acid
SMILESC=C=CCCC(=O)O
InChIInChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h3H,1,4-5H2,(H,7,8)
InChIKeyFEXCPDFDTUXECI-UHFFFAOYSA-N
XLogP1.19
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 ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of hexa-4,5-dienoic acid?
The IUPAC name of hexa-4,5-dienoic acid (CID 11137123) is hexa-4,5-dienoic acid.
What is the SMILES notation for hexa-4,5-dienoic acid?
The canonical SMILES for hexa-4,5-dienoic acid is C=C=CCCC(=O)O.
What is the InChIKey of hexa-4,5-dienoic acid?
The InChIKey is FEXCPDFDTUXECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h3H,1,4-5H2,(H,7,8).
What are the key properties of hexa-4,5-dienoic acid?
hexa-4,5-dienoic acid has a molecular weight of 112.13 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexa-4,5-dienoic acid is sourced from PubChem (CID 11137123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).