ethyl 2,5-dicyclohexylpenta-2,4-dienoate

C19H30O2 — CID 118520274

IUPACethyl 2,5-dicyclohexylpenta-2,4-dienoate
SMILESCCOC(=O)C(=CC=CC1CCCCC1)C1CCCCC1
InChIInChI=1S/C19H30O2/c1-2-21-19(20)18(17-13-7-4-8-14-17)15-9-12-16-10-5-3-6-11-16/h9,12,15-17H,2-8,10-11,13-14H2,1H3
InChIKeyIMAAMPBOHPGPLU-UHFFFAOYSA-N
MW290.45 g/mol
LogP5.19
Rot. Bonds5

About ethyl 2,5-dicyclohexylpenta-2,4-dienoate

ethyl 2,5-dicyclohexylpenta-2,4-dienoate (PubChem CID 118520274) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is ethyl 2,5-dicyclohexylpenta-2,4-dienoate.

Molecular Properties

Compound Nameethyl 2,5-dicyclohexylpenta-2,4-dienoate
PubChem CID118520274
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Nameethyl 2,5-dicyclohexylpenta-2,4-dienoate
SMILESCCOC(=O)C(=CC=CC1CCCCC1)C1CCCCC1
InChIInChI=1S/C19H30O2/c1-2-21-19(20)18(17-13-7-4-8-14-17)15-9-12-16-10-5-3-6-11-16/h9,12,15-17H,2-8,10-11,13-14H2,1H3
InChIKeyIMAAMPBOHPGPLU-UHFFFAOYSA-N
XLogP5.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.45
LogP ≤ 55.19
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 ethyl 2,5-dicyclohexylpenta-2,4-dienoate?
The IUPAC name of ethyl 2,5-dicyclohexylpenta-2,4-dienoate (CID 118520274) is ethyl 2,5-dicyclohexylpenta-2,4-dienoate.
What is the SMILES notation for ethyl 2,5-dicyclohexylpenta-2,4-dienoate?
The canonical SMILES for ethyl 2,5-dicyclohexylpenta-2,4-dienoate is CCOC(=O)C(=CC=CC1CCCCC1)C1CCCCC1.
What is the InChIKey of ethyl 2,5-dicyclohexylpenta-2,4-dienoate?
The InChIKey is IMAAMPBOHPGPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O2/c1-2-21-19(20)18(17-13-7-4-8-14-17)15-9-12-16-10-5-3-6-11-16/h9,12,15-17H,2-8,10-11,13-14H2,1H3.
What are the key properties of ethyl 2,5-dicyclohexylpenta-2,4-dienoate?
ethyl 2,5-dicyclohexylpenta-2,4-dienoate has a molecular weight of 290.45 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dicyclohexylpenta-2,4-dienoate is sourced from PubChem (CID 118520274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).