ethyl 2-benzyl-5-cyclohexyl-5-hydroxypenta-2,3-dienoate

C20H26O3 — CID 102481419

IUPACethyl 2-benzyl-5-cyclohexyl-5-hydroxypenta-2,3-dienoate
SMILESCCOC(=O)C(=C=CC(O)C1CCCCC1)Cc1ccccc1
InChIInChI=1S/C20H26O3/c1-2-23-20(22)18(15-16-9-5-3-6-10-16)13-14-19(21)17-11-7-4-8-12-17/h3,5-6,9-10,14,17,19,21H,2,4,7-8,11-12,15H2,1H3
InChIKeyKNZLBIQUVOFOQU-UHFFFAOYSA-N
MW314.43 g/mol
LogP3.81
Rot. Bonds6

About ethyl 2-benzyl-5-cyclohexyl-5-hydroxypenta-2,3-dienoate

ethyl 2-benzyl-5-cyclohexyl-5-hydroxypenta-2,3-dienoate (PubChem CID 102481419) has the molecular formula C20H26O3 and a molecular weight of 314.43 g/mol. Its IUPAC name is ethyl 2-benzyl-5-cyclohexyl-5-hydroxypenta-2,3-dienoate.

Molecular Properties

Compound Nameethyl 2-benzyl-5-cyclohexyl-5-hydroxypenta-2,3-dienoate
PubChem CID102481419
Molecular FormulaC20H26O3
Molecular Weight314.43 g/mol
Exact Mass314.19
IUPAC Nameethyl 2-benzyl-5-cyclohexyl-5-hydroxypenta-2,3-dienoate
SMILESCCOC(=O)C(=C=CC(O)C1CCCCC1)Cc1ccccc1
InChIInChI=1S/C20H26O3/c1-2-23-20(22)18(15-16-9-5-3-6-10-16)13-14-19(21)17-11-7-4-8-12-17/h3,5-6,9-10,14,17,19,21H,2,4,7-8,11-12,15H2,1H3
InChIKeyKNZLBIQUVOFOQU-UHFFFAOYSA-N
XLogP3.81
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzyl-5-cyclohexyl-5-hydroxypenta-2,3-dienoate?
The IUPAC name of ethyl 2-benzyl-5-cyclohexyl-5-hydroxypenta-2,3-dienoate (CID 102481419) is ethyl 2-benzyl-5-cyclohexyl-5-hydroxypenta-2,3-dienoate.
What is the SMILES notation for ethyl 2-benzyl-5-cyclohexyl-5-hydroxypenta-2,3-dienoate?
The canonical SMILES for ethyl 2-benzyl-5-cyclohexyl-5-hydroxypenta-2,3-dienoate is CCOC(=O)C(=C=CC(O)C1CCCCC1)Cc1ccccc1.
What is the InChIKey of ethyl 2-benzyl-5-cyclohexyl-5-hydroxypenta-2,3-dienoate?
The InChIKey is KNZLBIQUVOFOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O3/c1-2-23-20(22)18(15-16-9-5-3-6-10-16)13-14-19(21)17-11-7-4-8-12-17/h3,5-6,9-10,14,17,19,21H,2,4,7-8,11-12,15H2,1H3.
What are the key properties of ethyl 2-benzyl-5-cyclohexyl-5-hydroxypenta-2,3-dienoate?
ethyl 2-benzyl-5-cyclohexyl-5-hydroxypenta-2,3-dienoate has a molecular weight of 314.43 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzyl-5-cyclohexyl-5-hydroxypenta-2,3-dienoate is sourced from PubChem (CID 102481419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).