[(1E)-buta-1,3-dienyl] (2E,4E)-hexa-2,4-dienoate

C10H12O2 — CID 134872844

IUPAC[(1E)-buta-1,3-dienyl] (2E,4E)-hexa-2,4-dienoate
SMILESC=C/C=C/OC(=O)/C=C/C=C/C
InChIInChI=1S/C10H12O2/c1-3-5-7-8-10(11)12-9-6-4-2/h3-9H,2H2,1H3/b5-3+,8-7+,9-6+
InChIKeySJHHCKKTDCAPGX-ULHKCZBESA-N
MW164.20 g/mol
LogP2.36
Rot. Bonds4

About [(1E)-buta-1,3-dienyl] (2E,4E)-hexa-2,4-dienoate

[(1E)-buta-1,3-dienyl] (2E,4E)-hexa-2,4-dienoate (PubChem CID 134872844) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is [(1E)-buta-1,3-dienyl] (2E,4E)-hexa-2,4-dienoate.

Molecular Properties

Compound Name[(1E)-buta-1,3-dienyl] (2E,4E)-hexa-2,4-dienoate
PubChem CID134872844
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name[(1E)-buta-1,3-dienyl] (2E,4E)-hexa-2,4-dienoate
SMILESC=C/C=C/OC(=O)/C=C/C=C/C
InChIInChI=1S/C10H12O2/c1-3-5-7-8-10(11)12-9-6-4-2/h3-9H,2H2,1H3/b5-3+,8-7+,9-6+
InChIKeySJHHCKKTDCAPGX-ULHKCZBESA-N
XLogP2.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(1E)-buta-1,3-dienyl] (2E,4E)-hexa-2,4-dienoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-4-[(1E)-buta-1,3-dienoxy]-4-oxobut-2-enoic acid
CID 141223387
but-1-enyl (2E,4E)-hexa-2,4-dienoate
CID 170458359
(2E,4E)-hexa-2,4-dienoic acid;(3E)-penta-1,3-diene
CID 158184372
ethenyl (2E)-penta-2,4-dienoate
CID 87528503
buta-1,3-diene;hexa-2,4-dienoic acid
CID 88763418
[(1E)-buta-1,3-dienyl] hydrogen carbonate
CID 102018408
potassium;(2E,4E)-hexa-2,4-dieneperoxoic acid;hydride
CID 174428854
potassium;sodium;[(2E,4E)-hexa-2,4-dienoyl] (2E,4E)-hexa-2,4-dieneperoxoate;hydride
CID 173044969
2-hexa-2,4-dienoyloxyethyl hexa-2,4-dienoate
CID 54422088
(Z)-but-2-enedioic acid;hepta-1,3,5-triene
CID 162332753
potassium;hydride;methyl (2E,4E)-hexa-2,4-dienoate
CID 173249378
buta-1,3-dienyl carbamate
CID 174727921

Frequently Asked Questions

What is the IUPAC name of [(1E)-buta-1,3-dienyl] (2E,4E)-hexa-2,4-dienoate?
The IUPAC name of [(1E)-buta-1,3-dienyl] (2E,4E)-hexa-2,4-dienoate (CID 134872844) is [(1E)-buta-1,3-dienyl] (2E,4E)-hexa-2,4-dienoate.
What is the SMILES notation for [(1E)-buta-1,3-dienyl] (2E,4E)-hexa-2,4-dienoate?
The canonical SMILES for [(1E)-buta-1,3-dienyl] (2E,4E)-hexa-2,4-dienoate is C=C/C=C/OC(=O)/C=C/C=C/C.
What is the InChIKey of [(1E)-buta-1,3-dienyl] (2E,4E)-hexa-2,4-dienoate?
The InChIKey is SJHHCKKTDCAPGX-ULHKCZBESA-N. The full InChI is InChI=1S/C10H12O2/c1-3-5-7-8-10(11)12-9-6-4-2/h3-9H,2H2,1H3/b5-3+,8-7+,9-6+.
What are the key properties of [(1E)-buta-1,3-dienyl] (2E,4E)-hexa-2,4-dienoate?
[(1E)-buta-1,3-dienyl] (2E,4E)-hexa-2,4-dienoate has a molecular weight of 164.20 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E)-buta-1,3-dienyl] (2E,4E)-hexa-2,4-dienoate is sourced from PubChem (CID 134872844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).