(1Z,2Z,4E)-4-[(2E)-4-bromo-4-methylhepta-2,6-dienylidene]-1-(2-methoxypropylidene)-2-propylidenecyclohexane

C21H31BrO — CID 139323180

IUPAC(1Z,2Z,4E)-4-[(2E)-4-bromo-4-methylhepta-2,6-dienylidene]-1-(2-methoxypropylidene)-2-propylidenecyclohexane
SMILESC=CCC(C)(Br)/C=C/C=C1\CCC(=C/C(C)OC)/C(=C\CC)C1
InChIInChI=1S/C21H31BrO/c1-6-9-19-16-18(10-8-14-21(4,22)13-7-2)11-12-20(19)15-17(3)23-5/h7-10,14-15,17H,2,6,11-13,16H2,1,3-5H3/b14-8+,18-10+,19-9-,20-15-
InChIKeyFUEHBZAQKOKXBJ-NNSWVHJLSA-N
MW379.38 g/mol
LogP6.68
Rot. Bonds7

About (1Z,2Z,4E)-4-[(2E)-4-bromo-4-methylhepta-2,6-dienylidene]-1-(2-methoxypropylidene)-2-propylidenecyclohexane

(1Z,2Z,4E)-4-[(2E)-4-bromo-4-methylhepta-2,6-dienylidene]-1-(2-methoxypropylidene)-2-propylidenecyclohexane (PubChem CID 139323180) has the molecular formula C21H31BrO and a molecular weight of 379.38 g/mol. Its IUPAC name is (1Z,2Z,4E)-4-[(2E)-4-bromo-4-methylhepta-2,6-dienylidene]-1-(2-methoxypropylidene)-2-propylidenecyclohexane.

Molecular Properties

Compound Name(1Z,2Z,4E)-4-[(2E)-4-bromo-4-methylhepta-2,6-dienylidene]-1-(2-methoxypropylidene)-2-propylidenecyclohexane
PubChem CID139323180
Molecular FormulaC21H31BrO
Molecular Weight379.38 g/mol
Exact Mass378.16
IUPAC Name(1Z,2Z,4E)-4-[(2E)-4-bromo-4-methylhepta-2,6-dienylidene]-1-(2-methoxypropylidene)-2-propylidenecyclohexane
SMILESC=CCC(C)(Br)/C=C/C=C1\CCC(=C/C(C)OC)/C(=C\CC)C1
InChIInChI=1S/C21H31BrO/c1-6-9-19-16-18(10-8-14-21(4,22)13-7-2)11-12-20(19)15-17(3)23-5/h7-10,14-15,17H,2,6,11-13,16H2,1,3-5H3/b14-8+,18-10+,19-9-,20-15-
InChIKeyFUEHBZAQKOKXBJ-NNSWVHJLSA-N
XLogP6.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.38
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1Z,2Z,4E)-4-[(2E)-4-bromo-4-methylhepta-2,6-dienylidene]-1-(2-methoxypropylidene)-2-propylidenecyclohexane?
The IUPAC name of (1Z,2Z,4E)-4-[(2E)-4-bromo-4-methylhepta-2,6-dienylidene]-1-(2-methoxypropylidene)-2-propylidenecyclohexane (CID 139323180) is (1Z,2Z,4E)-4-[(2E)-4-bromo-4-methylhepta-2,6-dienylidene]-1-(2-methoxypropylidene)-2-propylidenecyclohexane.
What is the SMILES notation for (1Z,2Z,4E)-4-[(2E)-4-bromo-4-methylhepta-2,6-dienylidene]-1-(2-methoxypropylidene)-2-propylidenecyclohexane?
The canonical SMILES for (1Z,2Z,4E)-4-[(2E)-4-bromo-4-methylhepta-2,6-dienylidene]-1-(2-methoxypropylidene)-2-propylidenecyclohexane is C=CCC(C)(Br)/C=C/C=C1\CCC(=C/C(C)OC)/C(=C\CC)C1.
What is the InChIKey of (1Z,2Z,4E)-4-[(2E)-4-bromo-4-methylhepta-2,6-dienylidene]-1-(2-methoxypropylidene)-2-propylidenecyclohexane?
The InChIKey is FUEHBZAQKOKXBJ-NNSWVHJLSA-N. The full InChI is InChI=1S/C21H31BrO/c1-6-9-19-16-18(10-8-14-21(4,22)13-7-2)11-12-20(19)15-17(3)23-5/h7-10,14-15,17H,2,6,11-13,16H2,1,3-5H3/b14-8+,18-10+,19-9-,20-15-.
What are the key properties of (1Z,2Z,4E)-4-[(2E)-4-bromo-4-methylhepta-2,6-dienylidene]-1-(2-methoxypropylidene)-2-propylidenecyclohexane?
(1Z,2Z,4E)-4-[(2E)-4-bromo-4-methylhepta-2,6-dienylidene]-1-(2-methoxypropylidene)-2-propylidenecyclohexane has a molecular weight of 379.38 g/mol, XLogP of 6.68, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,2Z,4E)-4-[(2E)-4-bromo-4-methylhepta-2,6-dienylidene]-1-(2-methoxypropylidene)-2-propylidenecyclohexane is sourced from PubChem (CID 139323180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).