(4Z,7E,9E,11Z)-9,11-ditert-butyl-2-hydroxy-5-methylidene-4-[(E)-2,2,6,6-tetramethylhept-4-en-3-ylidene]-1,3-dioxa-2λ5-phosphacyclododeca-7,9,11-triene 2-oxide

C29H47O4P — CID 138642673

IUPAC(4Z,7E,9E,11Z)-9,11-ditert-butyl-2-hydroxy-5-methylidene-4-[(E)-2,2,6,6-tetramethylhept-4-en-3-ylidene]-1,3-dioxa-2λ5-phosphacyclododeca-7,9,11-triene 2-oxide
SMILESC=C1C/C=C/C(C(C)(C)C)=C\C(C(C)(C)C)=C\OP(=O)(O)O/C1=C(/C=C/C(C)(C)C)C(C)(C)C
InChIInChI=1S/C29H47O4P/c1-21-15-14-16-22(27(5,6)7)19-23(28(8,9)10)20-32-34(30,31)33-25(21)24(29(11,12)13)17-18-26(2,3)4/h14,16-20H,1,15H2,2-13H3,(H,30,31)/b16-14+,18-17+,22-19+,23-20-,25-24-
InChIKeyHDQQRZYZEUNDOW-KMDJJNMVSA-N
MW490.67 g/mol
LogP9.44
Rot. Bonds1

About (4Z,7E,9E,11Z)-9,11-ditert-butyl-2-hydroxy-5-methylidene-4-[(E)-2,2,6,6-tetramethylhept-4-en-3-ylidene]-1,3-dioxa-2λ5-phosphacyclododeca-7,9,11-triene 2-oxide

(4Z,7E,9E,11Z)-9,11-ditert-butyl-2-hydroxy-5-methylidene-4-[(E)-2,2,6,6-tetramethylhept-4-en-3-ylidene]-1,3-dioxa-2λ5-phosphacyclododeca-7,9,11-triene 2-oxide (PubChem CID 138642673) has the molecular formula C29H47O4P and a molecular weight of 490.67 g/mol. Its IUPAC name is (4Z,7E,9E,11Z)-9,11-ditert-butyl-2-hydroxy-5-methylidene-4-[(E)-2,2,6,6-tetramethylhept-4-en-3-ylidene]-1,3-dioxa-2λ5-phosphacyclododeca-7,9,11-triene 2-oxide.

Molecular Properties

Compound Name(4Z,7E,9E,11Z)-9,11-ditert-butyl-2-hydroxy-5-methylidene-4-[(E)-2,2,6,6-tetramethylhept-4-en-3-ylidene]-1,3-dioxa-2λ5-phosphacyclododeca-7,9,11-triene 2-oxide
PubChem CID138642673
Molecular FormulaC29H47O4P
Molecular Weight490.67 g/mol
Exact Mass490.32
IUPAC Name(4Z,7E,9E,11Z)-9,11-ditert-butyl-2-hydroxy-5-methylidene-4-[(E)-2,2,6,6-tetramethylhept-4-en-3-ylidene]-1,3-dioxa-2λ5-phosphacyclododeca-7,9,11-triene 2-oxide
SMILESC=C1C/C=C/C(C(C)(C)C)=C\C(C(C)(C)C)=C\OP(=O)(O)O/C1=C(/C=C/C(C)(C)C)C(C)(C)C
InChIInChI=1S/C29H47O4P/c1-21-15-14-16-22(27(5,6)7)19-23(28(8,9)10)20-32-34(30,31)33-25(21)24(29(11,12)13)17-18-26(2,3)4/h14,16-20H,1,15H2,2-13H3,(H,30,31)/b16-14+,18-17+,22-19+,23-20-,25-24-
InChIKeyHDQQRZYZEUNDOW-KMDJJNMVSA-N
XLogP9.44
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.67
LogP ≤ 59.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4Z,7E,9E,11Z)-9,11-ditert-butyl-2-hydroxy-5-methylidene-4-[(E)-2,2,6,6-tetramethylhept-4-en-3-ylidene]-1,3-dioxa-2λ5-phosphacyclododeca-7,9,11-triene 2-oxide 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 (4Z,7E,9E,11Z)-9,11-ditert-butyl-2-hydroxy-5-methylidene-4-[(E)-2,2,6,6-tetramethylhept-4-en-3-ylidene]-1,3-dioxa-2λ5-phosphacyclododeca-7,9,11-triene 2-oxide?
The IUPAC name of (4Z,7E,9E,11Z)-9,11-ditert-butyl-2-hydroxy-5-methylidene-4-[(E)-2,2,6,6-tetramethylhept-4-en-3-ylidene]-1,3-dioxa-2λ5-phosphacyclododeca-7,9,11-triene 2-oxide (CID 138642673) is (4Z,7E,9E,11Z)-9,11-ditert-butyl-2-hydroxy-5-methylidene-4-[(E)-2,2,6,6-tetramethylhept-4-en-3-ylidene]-1,3-dioxa-2λ5-phosphacyclododeca-7,9,11-triene 2-oxide.
What is the SMILES notation for (4Z,7E,9E,11Z)-9,11-ditert-butyl-2-hydroxy-5-methylidene-4-[(E)-2,2,6,6-tetramethylhept-4-en-3-ylidene]-1,3-dioxa-2λ5-phosphacyclododeca-7,9,11-triene 2-oxide?
The canonical SMILES for (4Z,7E,9E,11Z)-9,11-ditert-butyl-2-hydroxy-5-methylidene-4-[(E)-2,2,6,6-tetramethylhept-4-en-3-ylidene]-1,3-dioxa-2λ5-phosphacyclododeca-7,9,11-triene 2-oxide is C=C1C/C=C/C(C(C)(C)C)=C\C(C(C)(C)C)=C\OP(=O)(O)O/C1=C(/C=C/C(C)(C)C)C(C)(C)C.
What is the InChIKey of (4Z,7E,9E,11Z)-9,11-ditert-butyl-2-hydroxy-5-methylidene-4-[(E)-2,2,6,6-tetramethylhept-4-en-3-ylidene]-1,3-dioxa-2λ5-phosphacyclododeca-7,9,11-triene 2-oxide?
The InChIKey is HDQQRZYZEUNDOW-KMDJJNMVSA-N. The full InChI is InChI=1S/C29H47O4P/c1-21-15-14-16-22(27(5,6)7)19-23(28(8,9)10)20-32-34(30,31)33-25(21)24(29(11,12)13)17-18-26(2,3)4/h14,16-20H,1,15H2,2-13H3,(H,30,31)/b16-14+,18-17+,22-19+,23-20-,25-24-.
What are the key properties of (4Z,7E,9E,11Z)-9,11-ditert-butyl-2-hydroxy-5-methylidene-4-[(E)-2,2,6,6-tetramethylhept-4-en-3-ylidene]-1,3-dioxa-2λ5-phosphacyclododeca-7,9,11-triene 2-oxide?
(4Z,7E,9E,11Z)-9,11-ditert-butyl-2-hydroxy-5-methylidene-4-[(E)-2,2,6,6-tetramethylhept-4-en-3-ylidene]-1,3-dioxa-2λ5-phosphacyclododeca-7,9,11-triene 2-oxide has a molecular weight of 490.67 g/mol, XLogP of 9.44, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,7E,9E,11Z)-9,11-ditert-butyl-2-hydroxy-5-methylidene-4-[(E)-2,2,6,6-tetramethylhept-4-en-3-ylidene]-1,3-dioxa-2λ5-phosphacyclododeca-7,9,11-triene 2-oxide is sourced from PubChem (CID 138642673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).