(2E,4E)-hexa-2,4-dienoic acid;urea

C7H12N2O3 — CID 175321331

IUPAC(2E,4E)-hexa-2,4-dienoic acid;urea
SMILESC/C=C/C=C/C(=O)O.NC(N)=O
InChIInChI=1S/C6H8O2.CH4N2O/c1-2-3-4-5-6(7)8;2-1(3)4/h2-5H,1H3,(H,7,8);(H4,2,3,4)/b3-2+,5-4+;
InChIKeyFWXUXRWBEAETAM-STWYSWDKSA-N
MW172.18 g/mol
LogP0.23
Rot. Bonds2

About (2E,4E)-hexa-2,4-dienoic acid;urea

(2E,4E)-hexa-2,4-dienoic acid;urea (PubChem CID 175321331) has the molecular formula C7H12N2O3 and a molecular weight of 172.18 g/mol. Its IUPAC name is (2E,4E)-hexa-2,4-dienoic acid;urea.

Molecular Properties

Compound Name(2E,4E)-hexa-2,4-dienoic acid;urea
PubChem CID175321331
Molecular FormulaC7H12N2O3
Molecular Weight172.18 g/mol
Exact Mass172.08
IUPAC Name(2E,4E)-hexa-2,4-dienoic acid;urea
SMILESC/C=C/C=C/C(=O)O.NC(N)=O
InChIInChI=1S/C6H8O2.CH4N2O/c1-2-3-4-5-6(7)8;2-1(3)4/h2-5H,1H3,(H,7,8);(H4,2,3,4)/b3-2+,5-4+;
InChIKeyFWXUXRWBEAETAM-STWYSWDKSA-N
XLogP0.23
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

strontium;(2E,4E)-hexa-2,4-dienoic acid;hydride
CID 173012904
(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
calcium;hexa-2,4-dienoic acid;hydride
CID 172999135
dipotassium;(2E,4E)-hexa-2,4-dienoic acid;hydride
CID 173074138
benzene;hexa-2,4-dienoic acid
CID 173310837
hexa-2,4-dienoic acid;prop-1-ene
CID 158512796

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-hexa-2,4-dienoic acid;urea?
The IUPAC name of (2E,4E)-hexa-2,4-dienoic acid;urea (CID 175321331) is (2E,4E)-hexa-2,4-dienoic acid;urea.
What is the SMILES notation for (2E,4E)-hexa-2,4-dienoic acid;urea?
The canonical SMILES for (2E,4E)-hexa-2,4-dienoic acid;urea is C/C=C/C=C/C(=O)O.NC(N)=O.
What is the InChIKey of (2E,4E)-hexa-2,4-dienoic acid;urea?
The InChIKey is FWXUXRWBEAETAM-STWYSWDKSA-N. The full InChI is InChI=1S/C6H8O2.CH4N2O/c1-2-3-4-5-6(7)8;2-1(3)4/h2-5H,1H3,(H,7,8);(H4,2,3,4)/b3-2+,5-4+;.
What are the key properties of (2E,4E)-hexa-2,4-dienoic acid;urea?
(2E,4E)-hexa-2,4-dienoic acid;urea has a molecular weight of 172.18 g/mol, XLogP of 0.23, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-hexa-2,4-dienoic acid;urea is sourced from PubChem (CID 175321331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).