[(E,4E)-4-[(11E)-3,12-dimethylidene-11-[2-(2-methylprop-2-enoyloxymethyl)prop-2-enylidene]-1,4,7,10,13,16-hexaoxacyclooctadec-2-ylidene]but-2-enyl] 2-methylprop-2-enoate

C30H40O10 — CID 126663522

IUPAC[(E,4E)-4-[(11E)-3,12-dimethylidene-11-[2-(2-methylprop-2-enoyloxymethyl)prop-2-enylidene]-1,4,7,10,13,16-hexaoxacyclooctadec-2-ylidene]but-2-enyl] 2-methylprop-2-enoate
SMILESC=C(/C=C1/OCCOCCOC(=C)/C(=C\C=C\COC(=O)C(=C)C)OCCOCCOC1=C)COC(=O)C(=C)C
InChIInChI=1S/C30H40O10/c1-22(2)29(31)39-11-9-8-10-27-25(6)35-16-12-34-15-19-38-28(20-24(5)21-40-30(32)23(3)4)26(7)36-17-13-33-14-18-37-27/h8-10,20H,1,3,5-7,11-19,21H2,2,4H3/b9-8+,27-10+,28-20+
InChIKeyBZKHJOQDASHCRL-DCMNEUGRSA-N
MW560.64 g/mol
LogP4.25
Rot. Bonds8

About [(E,4E)-4-[(11E)-3,12-dimethylidene-11-[2-(2-methylprop-2-enoyloxymethyl)prop-2-enylidene]-1,4,7,10,13,16-hexaoxacyclooctadec-2-ylidene]but-2-enyl] 2-methylprop-2-enoate

[(E,4E)-4-[(11E)-3,12-dimethylidene-11-[2-(2-methylprop-2-enoyloxymethyl)prop-2-enylidene]-1,4,7,10,13,16-hexaoxacyclooctadec-2-ylidene]but-2-enyl] 2-methylprop-2-enoate (PubChem CID 126663522) has the molecular formula C30H40O10 and a molecular weight of 560.64 g/mol. Its IUPAC name is [(E,4E)-4-[(11E)-3,12-dimethylidene-11-[2-(2-methylprop-2-enoyloxymethyl)prop-2-enylidene]-1,4,7,10,13,16-hexaoxacyclooctadec-2-ylidene]but-2-enyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(E,4E)-4-[(11E)-3,12-dimethylidene-11-[2-(2-methylprop-2-enoyloxymethyl)prop-2-enylidene]-1,4,7,10,13,16-hexaoxacyclooctadec-2-ylidene]but-2-enyl] 2-methylprop-2-enoate
PubChem CID126663522
Molecular FormulaC30H40O10
Molecular Weight560.64 g/mol
Exact Mass560.26
IUPAC Name[(E,4E)-4-[(11E)-3,12-dimethylidene-11-[2-(2-methylprop-2-enoyloxymethyl)prop-2-enylidene]-1,4,7,10,13,16-hexaoxacyclooctadec-2-ylidene]but-2-enyl] 2-methylprop-2-enoate
SMILESC=C(/C=C1/OCCOCCOC(=C)/C(=C\C=C\COC(=O)C(=C)C)OCCOCCOC1=C)COC(=O)C(=C)C
InChIInChI=1S/C30H40O10/c1-22(2)29(31)39-11-9-8-10-27-25(6)35-16-12-34-15-19-38-28(20-24(5)21-40-30(32)23(3)4)26(7)36-17-13-33-14-18-37-27/h8-10,20H,1,3,5-7,11-19,21H2,2,4H3/b9-8+,27-10+,28-20+
InChIKeyBZKHJOQDASHCRL-DCMNEUGRSA-N
XLogP4.25
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.64
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(E,4E)-4-[(11E)-3,12-dimethylidene-11-[2-(2-methylprop-2-enoyloxymethyl)prop-2-enylidene]-1,4,7,10,13,16-hexaoxacyclooctadec-2-ylidene]but-2-enyl] 2-methylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E,4E)-4-[(11E)-3,12-dimethylidene-11-[2-(2-methylprop-2-enoyloxymethyl)prop-2-enylidene]-1,4,7,10,13,16-hexaoxacyclooctadec-2-ylidene]but-2-enyl] 2-methylprop-2-enoate?
The IUPAC name of [(E,4E)-4-[(11E)-3,12-dimethylidene-11-[2-(2-methylprop-2-enoyloxymethyl)prop-2-enylidene]-1,4,7,10,13,16-hexaoxacyclooctadec-2-ylidene]but-2-enyl] 2-methylprop-2-enoate (CID 126663522) is [(E,4E)-4-[(11E)-3,12-dimethylidene-11-[2-(2-methylprop-2-enoyloxymethyl)prop-2-enylidene]-1,4,7,10,13,16-hexaoxacyclooctadec-2-ylidene]but-2-enyl] 2-methylprop-2-enoate.
What is the SMILES notation for [(E,4E)-4-[(11E)-3,12-dimethylidene-11-[2-(2-methylprop-2-enoyloxymethyl)prop-2-enylidene]-1,4,7,10,13,16-hexaoxacyclooctadec-2-ylidene]but-2-enyl] 2-methylprop-2-enoate?
The canonical SMILES for [(E,4E)-4-[(11E)-3,12-dimethylidene-11-[2-(2-methylprop-2-enoyloxymethyl)prop-2-enylidene]-1,4,7,10,13,16-hexaoxacyclooctadec-2-ylidene]but-2-enyl] 2-methylprop-2-enoate is C=C(/C=C1/OCCOCCOC(=C)/C(=C\C=C\COC(=O)C(=C)C)OCCOCCOC1=C)COC(=O)C(=C)C.
What is the InChIKey of [(E,4E)-4-[(11E)-3,12-dimethylidene-11-[2-(2-methylprop-2-enoyloxymethyl)prop-2-enylidene]-1,4,7,10,13,16-hexaoxacyclooctadec-2-ylidene]but-2-enyl] 2-methylprop-2-enoate?
The InChIKey is BZKHJOQDASHCRL-DCMNEUGRSA-N. The full InChI is InChI=1S/C30H40O10/c1-22(2)29(31)39-11-9-8-10-27-25(6)35-16-12-34-15-19-38-28(20-24(5)21-40-30(32)23(3)4)26(7)36-17-13-33-14-18-37-27/h8-10,20H,1,3,5-7,11-19,21H2,2,4H3/b9-8+,27-10+,28-20+.
What are the key properties of [(E,4E)-4-[(11E)-3,12-dimethylidene-11-[2-(2-methylprop-2-enoyloxymethyl)prop-2-enylidene]-1,4,7,10,13,16-hexaoxacyclooctadec-2-ylidene]but-2-enyl] 2-methylprop-2-enoate?
[(E,4E)-4-[(11E)-3,12-dimethylidene-11-[2-(2-methylprop-2-enoyloxymethyl)prop-2-enylidene]-1,4,7,10,13,16-hexaoxacyclooctadec-2-ylidene]but-2-enyl] 2-methylprop-2-enoate has a molecular weight of 560.64 g/mol, XLogP of 4.25, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,4E)-4-[(11E)-3,12-dimethylidene-11-[2-(2-methylprop-2-enoyloxymethyl)prop-2-enylidene]-1,4,7,10,13,16-hexaoxacyclooctadec-2-ylidene]but-2-enyl] 2-methylprop-2-enoate is sourced from PubChem (CID 126663522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).