benzoic acid;hexa-2,4-dienoic acid;propanoic acid

C16H20O6 — CID 87243555

IUPACbenzoic acid;hexa-2,4-dienoic acid;propanoic acid
SMILESCC=CC=CC(=O)O.CCC(=O)O.O=C(O)c1ccccc1
InChIInChI=1S/C7H6O2.C6H8O2.C3H6O2/c8-7(9)6-4-2-1-3-5-6;1-2-3-4-5-6(7)8;1-2-3(4)5/h1-5H,(H,8,9);2-5H,1H3,(H,7,8);2H2,1H3,(H,4,5)
InChIKeyPZLTZLLGEMKBNF-UHFFFAOYSA-N
MW308.33 g/mol
LogP3.07
Rot. Bonds4

About benzoic acid;hexa-2,4-dienoic acid;propanoic acid

benzoic acid;hexa-2,4-dienoic acid;propanoic acid (PubChem CID 87243555) has the molecular formula C16H20O6 and a molecular weight of 308.33 g/mol. Its IUPAC name is benzoic acid;hexa-2,4-dienoic acid;propanoic acid.

Molecular Properties

Compound Namebenzoic acid;hexa-2,4-dienoic acid;propanoic acid
PubChem CID87243555
Molecular FormulaC16H20O6
Molecular Weight308.33 g/mol
Exact Mass308.13
IUPAC Namebenzoic acid;hexa-2,4-dienoic acid;propanoic acid
SMILESCC=CC=CC(=O)O.CCC(=O)O.O=C(O)c1ccccc1
InChIInChI=1S/C7H6O2.C6H8O2.C3H6O2/c8-7(9)6-4-2-1-3-5-6;1-2-3-4-5-6(7)8;1-2-3(4)5/h1-5H,(H,8,9);2-5H,1H3,(H,7,8);2H2,1H3,(H,4,5)
InChIKeyPZLTZLLGEMKBNF-UHFFFAOYSA-N
XLogP3.07
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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tetrasodium;benzoic acid;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;hexa-2,4-dienoic acid;2,4,6,8,10,12-hexahydroxy-1,3,5,7,9,11-hexaoxa-2λ5,4λ5,6λ5,8λ5,10λ5,12λ5-hexaphosphacyclododecane 2,4,6,8,10,12-hexaoxide
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Frequently Asked Questions

What is the IUPAC name of benzoic acid;hexa-2,4-dienoic acid;propanoic acid?
The IUPAC name of benzoic acid;hexa-2,4-dienoic acid;propanoic acid (CID 87243555) is benzoic acid;hexa-2,4-dienoic acid;propanoic acid.
What is the SMILES notation for benzoic acid;hexa-2,4-dienoic acid;propanoic acid?
The canonical SMILES for benzoic acid;hexa-2,4-dienoic acid;propanoic acid is CC=CC=CC(=O)O.CCC(=O)O.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;hexa-2,4-dienoic acid;propanoic acid?
The InChIKey is PZLTZLLGEMKBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2.C6H8O2.C3H6O2/c8-7(9)6-4-2-1-3-5-6;1-2-3-4-5-6(7)8;1-2-3(4)5/h1-5H,(H,8,9);2-5H,1H3,(H,7,8);2H2,1H3,(H,4,5).
What are the key properties of benzoic acid;hexa-2,4-dienoic acid;propanoic acid?
benzoic acid;hexa-2,4-dienoic acid;propanoic acid has a molecular weight of 308.33 g/mol, XLogP of 3.07, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;hexa-2,4-dienoic acid;propanoic acid is sourced from PubChem (CID 87243555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).