(3E)-penta-1,3-diene;prop-2-enenitrile;prop-2-enoic acid

C11H15NO2 — CID 141247947

IUPAC(3E)-penta-1,3-diene;prop-2-enenitrile;prop-2-enoic acid
SMILESC=C/C=C/C.C=CC#N.C=CC(=O)O
InChIInChI=1S/C5H8.C3H3N.C3H4O2/c1-3-5-4-2;1-2-3-4;1-2-3(4)5/h3-5H,1H2,2H3;2H,1H2;2H,1H2,(H,4,5)/b5-4+;;
InChIKeyBCQYJYODMSMWAJ-SFKRKKMESA-N
MW193.25 g/mol
LogP2.70
Rot. Bonds2

About (3E)-penta-1,3-diene;prop-2-enenitrile;prop-2-enoic acid

(3E)-penta-1,3-diene;prop-2-enenitrile;prop-2-enoic acid (PubChem CID 141247947) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is (3E)-penta-1,3-diene;prop-2-enenitrile;prop-2-enoic acid.

Molecular Properties

Compound Name(3E)-penta-1,3-diene;prop-2-enenitrile;prop-2-enoic acid
PubChem CID141247947
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Name(3E)-penta-1,3-diene;prop-2-enenitrile;prop-2-enoic acid
SMILESC=C/C=C/C.C=CC#N.C=CC(=O)O
InChIInChI=1S/C5H8.C3H3N.C3H4O2/c1-3-5-4-2;1-2-3-4;1-2-3(4)5/h3-5H,1H2,2H3;2H,1H2;2H,1H2,(H,4,5)/b5-4+;;
InChIKeyBCQYJYODMSMWAJ-SFKRKKMESA-N
XLogP2.70
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

buta-1,3-diene;penta-1,3-diene;prop-2-enenitrile
CID 159248921
2-methylbut-2-enoic acid;prop-2-enenitrile;prop-2-enoic acid
CID 173419486
molecular hydrogen;penta-2,4-dienoic acid;prop-2-enenitrile
CID 175521632
acetic acid;buta-1,3-diene;prop-2-enenitrile
CID 160571246
acetic acid;prop-2-enenitrile
CID 87100572
(2E,4E)-hexa-2,4-dienoic acid;(3E)-penta-1,3-diene
CID 158184372
bis(prop-1-ene);prop-2-enoic acid
CID 118194844
prop-2-enoic acid;hexahydrate
CID 172682107
(3E)-penta-1,3-diene
CID 71777643
acetyl chloride;penta-1,3-diene
CID 175604931
buta-1,3-diene;2-methylprop-2-enenitrile;prop-2-enoic acid
CID 157263560
(Z)-but-2-enedioic acid;hepta-1,3,5-triene
CID 162332753

Frequently Asked Questions

What is the IUPAC name of (3E)-penta-1,3-diene;prop-2-enenitrile;prop-2-enoic acid?
The IUPAC name of (3E)-penta-1,3-diene;prop-2-enenitrile;prop-2-enoic acid (CID 141247947) is (3E)-penta-1,3-diene;prop-2-enenitrile;prop-2-enoic acid.
What is the SMILES notation for (3E)-penta-1,3-diene;prop-2-enenitrile;prop-2-enoic acid?
The canonical SMILES for (3E)-penta-1,3-diene;prop-2-enenitrile;prop-2-enoic acid is C=C/C=C/C.C=CC#N.C=CC(=O)O.
What is the InChIKey of (3E)-penta-1,3-diene;prop-2-enenitrile;prop-2-enoic acid?
The InChIKey is BCQYJYODMSMWAJ-SFKRKKMESA-N. The full InChI is InChI=1S/C5H8.C3H3N.C3H4O2/c1-3-5-4-2;1-2-3-4;1-2-3(4)5/h3-5H,1H2,2H3;2H,1H2;2H,1H2,(H,4,5)/b5-4+;;.
What are the key properties of (3E)-penta-1,3-diene;prop-2-enenitrile;prop-2-enoic acid?
(3E)-penta-1,3-diene;prop-2-enenitrile;prop-2-enoic acid has a molecular weight of 193.25 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-penta-1,3-diene;prop-2-enenitrile;prop-2-enoic acid is sourced from PubChem (CID 141247947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).