ethyl 2-[3-[1-(4-cyclohexylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]propanoate

C27H36O5 — CID 11583015

IUPACethyl 2-[3-[1-(4-cyclohexylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]propanoate
SMILESC=C(c1ccc(C2CCCCC2)cc1)C1COC2(CCC(=C(C)C(=O)OCC)CC2)OO1
InChIInChI=1S/C27H36O5/c1-4-29-26(28)20(3)22-14-16-27(17-15-22)30-18-25(31-32-27)19(2)21-10-12-24(13-11-21)23-8-6-5-7-9-23/h10-13,23,25H,2,4-9,14-18H2,1,3H3/b22-20-
InChIKeyPPKIMSRXQWFRHP-XDOYNYLZSA-N
MW440.58 g/mol
LogP6.24
Rot. Bonds5

About ethyl 2-[3-[1-(4-cyclohexylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]propanoate

ethyl 2-[3-[1-(4-cyclohexylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]propanoate (PubChem CID 11583015) has the molecular formula C27H36O5 and a molecular weight of 440.58 g/mol. Its IUPAC name is ethyl 2-[3-[1-(4-cyclohexylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]propanoate.

Molecular Properties

Compound Nameethyl 2-[3-[1-(4-cyclohexylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]propanoate
PubChem CID11583015
Molecular FormulaC27H36O5
Molecular Weight440.58 g/mol
Exact Mass440.26
IUPAC Nameethyl 2-[3-[1-(4-cyclohexylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]propanoate
SMILESC=C(c1ccc(C2CCCCC2)cc1)C1COC2(CCC(=C(C)C(=O)OCC)CC2)OO1
InChIInChI=1S/C27H36O5/c1-4-29-26(28)20(3)22-14-16-27(17-15-22)30-18-25(31-32-27)19(2)21-10-12-24(13-11-21)23-8-6-5-7-9-23/h10-13,23,25H,2,4-9,14-18H2,1,3H3/b22-20-
InChIKeyPPKIMSRXQWFRHP-XDOYNYLZSA-N
XLogP6.24
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.58
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[3-[1-(4-cyclohexylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]propanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[1-(4-cyclohexylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]propanoate?
The IUPAC name of ethyl 2-[3-[1-(4-cyclohexylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]propanoate (CID 11583015) is ethyl 2-[3-[1-(4-cyclohexylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]propanoate.
What is the SMILES notation for ethyl 2-[3-[1-(4-cyclohexylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]propanoate?
The canonical SMILES for ethyl 2-[3-[1-(4-cyclohexylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]propanoate is C=C(c1ccc(C2CCCCC2)cc1)C1COC2(CCC(=C(C)C(=O)OCC)CC2)OO1.
What is the InChIKey of ethyl 2-[3-[1-(4-cyclohexylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]propanoate?
The InChIKey is PPKIMSRXQWFRHP-XDOYNYLZSA-N. The full InChI is InChI=1S/C27H36O5/c1-4-29-26(28)20(3)22-14-16-27(17-15-22)30-18-25(31-32-27)19(2)21-10-12-24(13-11-21)23-8-6-5-7-9-23/h10-13,23,25H,2,4-9,14-18H2,1,3H3/b22-20-.
What are the key properties of ethyl 2-[3-[1-(4-cyclohexylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]propanoate?
ethyl 2-[3-[1-(4-cyclohexylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]propanoate has a molecular weight of 440.58 g/mol, XLogP of 6.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[1-(4-cyclohexylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]propanoate is sourced from PubChem (CID 11583015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).