hepta-4,6-dienoic acid

C7H10O2 — CID 53405102

IUPAChepta-4,6-dienoic acid
SMILESC=CC=CCCC(=O)O
InChIInChI=1S/C7H10O2/c1-2-3-4-5-6-7(8)9/h2-4H,1,5-6H2,(H,8,9)
InChIKeyHHLIJJJAKAFXJB-UHFFFAOYSA-N
MW126.15 g/mol
LogP1.59
Rot. Bonds4

About hepta-4,6-dienoic acid

hepta-4,6-dienoic acid (PubChem CID 53405102) has the molecular formula C7H10O2 and a molecular weight of 126.15 g/mol. Its IUPAC name is hepta-4,6-dienoic acid.

Molecular Properties

Compound Namehepta-4,6-dienoic acid
PubChem CID53405102
Molecular FormulaC7H10O2
Molecular Weight126.15 g/mol
Exact Mass126.07
IUPAC Namehepta-4,6-dienoic acid
SMILESC=CC=CCCC(=O)O
InChIInChI=1S/C7H10O2/c1-2-3-4-5-6-7(8)9/h2-4H,1,5-6H2,(H,8,9)
InChIKeyHHLIJJJAKAFXJB-UHFFFAOYSA-N
XLogP1.59
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.15
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hepta-4,6-dienoic acid?
The IUPAC name of hepta-4,6-dienoic acid (CID 53405102) is hepta-4,6-dienoic acid.
What is the SMILES notation for hepta-4,6-dienoic acid?
The canonical SMILES for hepta-4,6-dienoic acid is C=CC=CCCC(=O)O.
What is the InChIKey of hepta-4,6-dienoic acid?
The InChIKey is HHLIJJJAKAFXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2/c1-2-3-4-5-6-7(8)9/h2-4H,1,5-6H2,(H,8,9).
What are the key properties of hepta-4,6-dienoic acid?
hepta-4,6-dienoic acid has a molecular weight of 126.15 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hepta-4,6-dienoic acid is sourced from PubChem (CID 53405102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).