but-1-enyl (2E,4E)-hexa-2,4-dienoate

C10H14O2 — CID 170458359

IUPACbut-1-enyl (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)OC=CCC
InChIInChI=1S/C10H14O2/c1-3-5-7-8-10(11)12-9-6-4-2/h3,5-9H,4H2,1-2H3/b5-3+,8-7+,9-6?
InChIKeyZWLKDTGERSENHK-COFJZGKWSA-N
MW166.22 g/mol
LogP2.59
Rot. Bonds4

About but-1-enyl (2E,4E)-hexa-2,4-dienoate

but-1-enyl (2E,4E)-hexa-2,4-dienoate (PubChem CID 170458359) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is but-1-enyl (2E,4E)-hexa-2,4-dienoate.

Molecular Properties

Compound Namebut-1-enyl (2E,4E)-hexa-2,4-dienoate
PubChem CID170458359
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Namebut-1-enyl (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)OC=CCC
InChIInChI=1S/C10H14O2/c1-3-5-7-8-10(11)12-9-6-4-2/h3,5-9H,4H2,1-2H3/b5-3+,8-7+,9-6?
InChIKeyZWLKDTGERSENHK-COFJZGKWSA-N
XLogP2.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 52.59
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'}

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Frequently Asked Questions

What is the IUPAC name of but-1-enyl (2E,4E)-hexa-2,4-dienoate?
The IUPAC name of but-1-enyl (2E,4E)-hexa-2,4-dienoate (CID 170458359) is but-1-enyl (2E,4E)-hexa-2,4-dienoate.
What is the SMILES notation for but-1-enyl (2E,4E)-hexa-2,4-dienoate?
The canonical SMILES for but-1-enyl (2E,4E)-hexa-2,4-dienoate is C/C=C/C=C/C(=O)OC=CCC.
What is the InChIKey of but-1-enyl (2E,4E)-hexa-2,4-dienoate?
The InChIKey is ZWLKDTGERSENHK-COFJZGKWSA-N. The full InChI is InChI=1S/C10H14O2/c1-3-5-7-8-10(11)12-9-6-4-2/h3,5-9H,4H2,1-2H3/b5-3+,8-7+,9-6?.
What are the key properties of but-1-enyl (2E,4E)-hexa-2,4-dienoate?
but-1-enyl (2E,4E)-hexa-2,4-dienoate has a molecular weight of 166.22 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-enyl (2E,4E)-hexa-2,4-dienoate is sourced from PubChem (CID 170458359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).