(4E,8Z)-4-(2-methoxyethoxy)-11,14-dimethyl-3,6,7,10-tetramethylidene-15-(2-methylpropoxy)hexadeca-4,8-diene

C29H48O3 — CID 145121995

IUPAC(4E,8Z)-4-(2-methoxyethoxy)-11,14-dimethyl-3,6,7,10-tetramethylidene-15-(2-methylpropoxy)hexadeca-4,8-diene
SMILESC=C(/C=C\C(=C)C(C)CCC(C)C(C)OCC(C)C)C(=C)/C=C(/OCCOC)C(=C)CC
InChIInChI=1S/C29H48O3/c1-12-22(4)29(31-18-17-30-11)19-27(9)25(7)14-13-23(5)24(6)15-16-26(8)28(10)32-20-21(2)3/h13-14,19,21,24,26,28H,4-5,7,9,12,15-18,20H2,1-3,6,8,10-11H3/b14-13-,29-19+
InChIKeyHJBMCHGVCVJQIF-ZUNHXWJDSA-N
MW444.70 g/mol
LogP7.84
Rot. Bonds18

About (4E,8Z)-4-(2-methoxyethoxy)-11,14-dimethyl-3,6,7,10-tetramethylidene-15-(2-methylpropoxy)hexadeca-4,8-diene

(4E,8Z)-4-(2-methoxyethoxy)-11,14-dimethyl-3,6,7,10-tetramethylidene-15-(2-methylpropoxy)hexadeca-4,8-diene (PubChem CID 145121995) has the molecular formula C29H48O3 and a molecular weight of 444.70 g/mol. Its IUPAC name is (4E,8Z)-4-(2-methoxyethoxy)-11,14-dimethyl-3,6,7,10-tetramethylidene-15-(2-methylpropoxy)hexadeca-4,8-diene.

Molecular Properties

Compound Name(4E,8Z)-4-(2-methoxyethoxy)-11,14-dimethyl-3,6,7,10-tetramethylidene-15-(2-methylpropoxy)hexadeca-4,8-diene
PubChem CID145121995
Molecular FormulaC29H48O3
Molecular Weight444.70 g/mol
Exact Mass444.36
IUPAC Name(4E,8Z)-4-(2-methoxyethoxy)-11,14-dimethyl-3,6,7,10-tetramethylidene-15-(2-methylpropoxy)hexadeca-4,8-diene
SMILESC=C(/C=C\C(=C)C(C)CCC(C)C(C)OCC(C)C)C(=C)/C=C(/OCCOC)C(=C)CC
InChIInChI=1S/C29H48O3/c1-12-22(4)29(31-18-17-30-11)19-27(9)25(7)14-13-23(5)24(6)15-16-26(8)28(10)32-20-21(2)3/h13-14,19,21,24,26,28H,4-5,7,9,12,15-18,20H2,1-3,6,8,10-11H3/b14-13-,29-19+
InChIKeyHJBMCHGVCVJQIF-ZUNHXWJDSA-N
XLogP7.84
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.70
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E,8Z)-4-(2-methoxyethoxy)-11,14-dimethyl-3,6,7,10-tetramethylidene-15-(2-methylpropoxy)hexadeca-4,8-diene?
The IUPAC name of (4E,8Z)-4-(2-methoxyethoxy)-11,14-dimethyl-3,6,7,10-tetramethylidene-15-(2-methylpropoxy)hexadeca-4,8-diene (CID 145121995) is (4E,8Z)-4-(2-methoxyethoxy)-11,14-dimethyl-3,6,7,10-tetramethylidene-15-(2-methylpropoxy)hexadeca-4,8-diene.
What is the SMILES notation for (4E,8Z)-4-(2-methoxyethoxy)-11,14-dimethyl-3,6,7,10-tetramethylidene-15-(2-methylpropoxy)hexadeca-4,8-diene?
The canonical SMILES for (4E,8Z)-4-(2-methoxyethoxy)-11,14-dimethyl-3,6,7,10-tetramethylidene-15-(2-methylpropoxy)hexadeca-4,8-diene is C=C(/C=C\C(=C)C(C)CCC(C)C(C)OCC(C)C)C(=C)/C=C(/OCCOC)C(=C)CC.
What is the InChIKey of (4E,8Z)-4-(2-methoxyethoxy)-11,14-dimethyl-3,6,7,10-tetramethylidene-15-(2-methylpropoxy)hexadeca-4,8-diene?
The InChIKey is HJBMCHGVCVJQIF-ZUNHXWJDSA-N. The full InChI is InChI=1S/C29H48O3/c1-12-22(4)29(31-18-17-30-11)19-27(9)25(7)14-13-23(5)24(6)15-16-26(8)28(10)32-20-21(2)3/h13-14,19,21,24,26,28H,4-5,7,9,12,15-18,20H2,1-3,6,8,10-11H3/b14-13-,29-19+.
What are the key properties of (4E,8Z)-4-(2-methoxyethoxy)-11,14-dimethyl-3,6,7,10-tetramethylidene-15-(2-methylpropoxy)hexadeca-4,8-diene?
(4E,8Z)-4-(2-methoxyethoxy)-11,14-dimethyl-3,6,7,10-tetramethylidene-15-(2-methylpropoxy)hexadeca-4,8-diene has a molecular weight of 444.70 g/mol, XLogP of 7.84, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,8Z)-4-(2-methoxyethoxy)-11,14-dimethyl-3,6,7,10-tetramethylidene-15-(2-methylpropoxy)hexadeca-4,8-diene is sourced from PubChem (CID 145121995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).