benzene;hexa-2,4-dienoic acid

C12H14O2 — CID 173310837

IUPACbenzene;hexa-2,4-dienoic acid
SMILESCC=CC=CC(=O)O.c1ccccc1
InChIInChI=1S/C6H8O2.C6H6/c1-2-3-4-5-6(7)8;1-2-4-6-5-3-1/h2-5H,1H3,(H,7,8);1-6H
InChIKeyZFMSUGZIXVZNAM-UHFFFAOYSA-N
MW190.24 g/mol
LogP2.89
Rot. Bonds2

About benzene;hexa-2,4-dienoic acid

benzene;hexa-2,4-dienoic acid (PubChem CID 173310837) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is benzene;hexa-2,4-dienoic acid.

Molecular Properties

Compound Namebenzene;hexa-2,4-dienoic acid
PubChem CID173310837
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Namebenzene;hexa-2,4-dienoic acid
SMILESCC=CC=CC(=O)O.c1ccccc1
InChIInChI=1S/C6H8O2.C6H6/c1-2-3-4-5-6(7)8;1-2-4-6-5-3-1/h2-5H,1H3,(H,7,8);1-6H
InChIKeyZFMSUGZIXVZNAM-UHFFFAOYSA-N
XLogP2.89
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

(2E,4E)-hexa-2,4-dienoic acid;hydrogen peroxide
CID 22237716
hexacosapotassium;tris(hexa-2,4-dienoic acid)
CID 173324398
hexa-2,4-dienoic acid;sulfane
CID 173071228
bis((2E,4E)-hexa-2,4-dienoic acid);hydrate
CID 175549543
henhexacontapotassium;hexakis(hexa-2,4-dienoic acid)
CID 173299279
(2E,4E)-hexa-2,4-dienoic acid;neodymium
CID 175104314
calcium;bis((2E,4E)-hexa-2,4-dienoic acid);hydride
CID 173392537
strontium;(2E,4E)-hexa-2,4-dienoic acid;hydride
CID 173012904
calcium;hexa-2,4-dienoic acid;hydride
CID 172999135
dipotassium;(2E,4E)-hexa-2,4-dienoic acid;hydride
CID 173074138
hexa-2,4-dienoic acid;prop-1-ene
CID 158512796
(2E,4E)-hexa-2,4-dienoic acid;urea
CID 175321331

Frequently Asked Questions

What is the IUPAC name of benzene;hexa-2,4-dienoic acid?
The IUPAC name of benzene;hexa-2,4-dienoic acid (CID 173310837) is benzene;hexa-2,4-dienoic acid.
What is the SMILES notation for benzene;hexa-2,4-dienoic acid?
The canonical SMILES for benzene;hexa-2,4-dienoic acid is CC=CC=CC(=O)O.c1ccccc1.
What is the InChIKey of benzene;hexa-2,4-dienoic acid?
The InChIKey is ZFMSUGZIXVZNAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O2.C6H6/c1-2-3-4-5-6(7)8;1-2-4-6-5-3-1/h2-5H,1H3,(H,7,8);1-6H.
What are the key properties of benzene;hexa-2,4-dienoic acid?
benzene;hexa-2,4-dienoic acid has a molecular weight of 190.24 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;hexa-2,4-dienoic acid is sourced from PubChem (CID 173310837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).