cyclohexyl (2E,4E)-hexa-2,4-dienoate

C12H18O2 — CID 6444753

IUPACcyclohexyl (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)OC1CCCCC1
InChIInChI=1S/C12H18O2/c1-2-3-5-10-12(13)14-11-8-6-4-7-9-11/h2-3,5,10-11H,4,6-9H2,1H3/b3-2+,10-5+
InChIKeyPXMGDFPSLWNZLC-XPQLPGEHSA-N
MW194.27 g/mol
LogP2.99
Rot. Bonds3

About cyclohexyl (2E,4E)-hexa-2,4-dienoate

cyclohexyl (2E,4E)-hexa-2,4-dienoate (PubChem CID 6444753) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is cyclohexyl (2E,4E)-hexa-2,4-dienoate.

Molecular Properties

Compound Namecyclohexyl (2E,4E)-hexa-2,4-dienoate
PubChem CID6444753
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Namecyclohexyl (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)OC1CCCCC1
InChIInChI=1S/C12H18O2/c1-2-3-5-10-12(13)14-11-8-6-4-7-9-11/h2-3,5,10-11H,4,6-9H2,1H3/b3-2+,10-5+
InChIKeyPXMGDFPSLWNZLC-XPQLPGEHSA-N
XLogP2.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.99
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of cyclohexyl (2E,4E)-hexa-2,4-dienoate?
The IUPAC name of cyclohexyl (2E,4E)-hexa-2,4-dienoate (CID 6444753) is cyclohexyl (2E,4E)-hexa-2,4-dienoate.
What is the SMILES notation for cyclohexyl (2E,4E)-hexa-2,4-dienoate?
The canonical SMILES for cyclohexyl (2E,4E)-hexa-2,4-dienoate is C/C=C/C=C/C(=O)OC1CCCCC1.
What is the InChIKey of cyclohexyl (2E,4E)-hexa-2,4-dienoate?
The InChIKey is PXMGDFPSLWNZLC-XPQLPGEHSA-N. The full InChI is InChI=1S/C12H18O2/c1-2-3-5-10-12(13)14-11-8-6-4-7-9-11/h2-3,5,10-11H,4,6-9H2,1H3/b3-2+,10-5+.
What are the key properties of cyclohexyl (2E,4E)-hexa-2,4-dienoate?
cyclohexyl (2E,4E)-hexa-2,4-dienoate has a molecular weight of 194.27 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (2E,4E)-hexa-2,4-dienoate is sourced from PubChem (CID 6444753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).