diethyl (2E,9Z)-2,9-bis(cyclohexylmethylidene)deca-4,6-diynedioate

C28H38O4 — CID 102084350

IUPACdiethyl (2E,9Z)-2,9-bis(cyclohexylmethylidene)deca-4,6-diynedioate
SMILESCCOC(=O)/C(=C\C1CCCCC1)CC#CC#CC/C(=C\C1CCCCC1)C(=O)OCC
InChIInChI=1S/C28H38O4/c1-3-31-27(29)25(21-23-15-9-7-10-16-23)19-13-5-6-14-20-26(28(30)32-4-2)22-24-17-11-8-12-18-24/h21-24H,3-4,7-12,15-20H2,1-2H3/b25-21-,26-22+
InChIKeyLUQORENYSPKHAT-KOUJMYIZSA-N
MW438.61 g/mol
LogP5.91
Rot. Bonds8

About diethyl (2E,9Z)-2,9-bis(cyclohexylmethylidene)deca-4,6-diynedioate

diethyl (2E,9Z)-2,9-bis(cyclohexylmethylidene)deca-4,6-diynedioate (PubChem CID 102084350) has the molecular formula C28H38O4 and a molecular weight of 438.61 g/mol. Its IUPAC name is diethyl (2E,9Z)-2,9-bis(cyclohexylmethylidene)deca-4,6-diynedioate.

Molecular Properties

Compound Namediethyl (2E,9Z)-2,9-bis(cyclohexylmethylidene)deca-4,6-diynedioate
PubChem CID102084350
Molecular FormulaC28H38O4
Molecular Weight438.61 g/mol
Exact Mass438.28
IUPAC Namediethyl (2E,9Z)-2,9-bis(cyclohexylmethylidene)deca-4,6-diynedioate
SMILESCCOC(=O)/C(=C\C1CCCCC1)CC#CC#CC/C(=C\C1CCCCC1)C(=O)OCC
InChIInChI=1S/C28H38O4/c1-3-31-27(29)25(21-23-15-9-7-10-16-23)19-13-5-6-14-20-26(28(30)32-4-2)22-24-17-11-8-12-18-24/h21-24H,3-4,7-12,15-20H2,1-2H3/b25-21-,26-22+
InChIKeyLUQORENYSPKHAT-KOUJMYIZSA-N
XLogP5.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.61
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl (2E,9Z)-2,9-bis(cyclohexylmethylidene)deca-4,6-diynedioate?
The IUPAC name of diethyl (2E,9Z)-2,9-bis(cyclohexylmethylidene)deca-4,6-diynedioate (CID 102084350) is diethyl (2E,9Z)-2,9-bis(cyclohexylmethylidene)deca-4,6-diynedioate.
What is the SMILES notation for diethyl (2E,9Z)-2,9-bis(cyclohexylmethylidene)deca-4,6-diynedioate?
The canonical SMILES for diethyl (2E,9Z)-2,9-bis(cyclohexylmethylidene)deca-4,6-diynedioate is CCOC(=O)/C(=C\C1CCCCC1)CC#CC#CC/C(=C\C1CCCCC1)C(=O)OCC.
What is the InChIKey of diethyl (2E,9Z)-2,9-bis(cyclohexylmethylidene)deca-4,6-diynedioate?
The InChIKey is LUQORENYSPKHAT-KOUJMYIZSA-N. The full InChI is InChI=1S/C28H38O4/c1-3-31-27(29)25(21-23-15-9-7-10-16-23)19-13-5-6-14-20-26(28(30)32-4-2)22-24-17-11-8-12-18-24/h21-24H,3-4,7-12,15-20H2,1-2H3/b25-21-,26-22+.
What are the key properties of diethyl (2E,9Z)-2,9-bis(cyclohexylmethylidene)deca-4,6-diynedioate?
diethyl (2E,9Z)-2,9-bis(cyclohexylmethylidene)deca-4,6-diynedioate has a molecular weight of 438.61 g/mol, XLogP of 5.91, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2E,9Z)-2,9-bis(cyclohexylmethylidene)deca-4,6-diynedioate is sourced from PubChem (CID 102084350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).