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

C15H20O5 — CID 173357087

IUPACbenzoic acid;ethanol;hexa-2,4-dienoic acid
SMILESCC=CC=CC(=O)O.CCO.O=C(O)c1ccccc1
InChIInChI=1S/C7H6O2.C6H8O2.C2H6O/c8-7(9)6-4-2-1-3-5-6;1-2-3-4-5-6(7)8;1-2-3/h1-5H,(H,8,9);2-5H,1H3,(H,7,8);3H,2H2,1H3
InChIKeyVDEFVFCMDNRVGN-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.59
Rot. Bonds3

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

benzoic acid;ethanol;hexa-2,4-dienoic acid (PubChem CID 173357087) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is benzoic acid;ethanol;hexa-2,4-dienoic acid.

Molecular Properties

Compound Namebenzoic acid;ethanol;hexa-2,4-dienoic acid
PubChem CID173357087
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Namebenzoic acid;ethanol;hexa-2,4-dienoic acid
SMILESCC=CC=CC(=O)O.CCO.O=C(O)c1ccccc1
InChIInChI=1S/C7H6O2.C6H8O2.C2H6O/c8-7(9)6-4-2-1-3-5-6;1-2-3-4-5-6(7)8;1-2-3/h1-5H,(H,8,9);2-5H,1H3,(H,7,8);3H,2H2,1H3
InChIKeyVDEFVFCMDNRVGN-UHFFFAOYSA-N
XLogP2.59
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.59
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

benzoic acid;hexa-2,4-dienoic acid;propanoic acid
CID 87243555
benzene;hexa-2,4-dienoic acid
CID 173310837
azane;(2E,4E)-hexa-2,4-dienoic acid;3-phenylpropan-1-ol
CID 174845810
ethyl-dimethyl-phenylsilane;(2E,4E)-hexa-2,4-dienoic acid
CID 175319879
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
CID 173006877
1-phenylhexa-2,4-dien-1-one
CID 57351073
ethanol;(2E,4E)-hexa-2,4-dienedioic acid
CID 174832152
(2E,4E)-hexa-2,4-dienoic acid;hydrogen peroxide
CID 22237716
ethane;(2E,3Z,5Z)-2-ethylidene-1-phenylhepta-3,5-dien-1-one
CID 143624679
acetic acid;benzoic acid;ethane-1,2-diol
CID 68854704
benzoic acid;bis(propan-1-ol)
CID 175024841
acetaldehyde;benzoic acid
CID 142179743

Frequently Asked Questions

What is the IUPAC name of benzoic acid;ethanol;hexa-2,4-dienoic acid?
The IUPAC name of benzoic acid;ethanol;hexa-2,4-dienoic acid (CID 173357087) is benzoic acid;ethanol;hexa-2,4-dienoic acid.
What is the SMILES notation for benzoic acid;ethanol;hexa-2,4-dienoic acid?
The canonical SMILES for benzoic acid;ethanol;hexa-2,4-dienoic acid is CC=CC=CC(=O)O.CCO.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;ethanol;hexa-2,4-dienoic acid?
The InChIKey is VDEFVFCMDNRVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2.C6H8O2.C2H6O/c8-7(9)6-4-2-1-3-5-6;1-2-3-4-5-6(7)8;1-2-3/h1-5H,(H,8,9);2-5H,1H3,(H,7,8);3H,2H2,1H3.
What are the key properties of benzoic acid;ethanol;hexa-2,4-dienoic acid?
benzoic acid;ethanol;hexa-2,4-dienoic acid has a molecular weight of 280.32 g/mol, XLogP of 2.59, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;ethanol;hexa-2,4-dienoic acid is sourced from PubChem (CID 173357087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).