(4Z)-4-[(3-methoxy-3-methylbutoxy)methylidene]-3-methyl-1-(4-methylpent-3-enyl)cyclohexene

C20H34O2 — CID 135062667

IUPAC(4Z)-4-[(3-methoxy-3-methylbutoxy)methylidene]-3-methyl-1-(4-methylpent-3-enyl)cyclohexene
SMILESCOC(C)(C)CCO/C=C1/CCC(CCC=C(C)C)=CC1C
InChIInChI=1S/C20H34O2/c1-16(2)8-7-9-18-10-11-19(17(3)14-18)15-22-13-12-20(4,5)21-6/h8,14-15,17H,7,9-13H2,1-6H3/b19-15-
InChIKeyUCWZKGDVONROOW-CYVLTUHYSA-N
MW306.49 g/mol
LogP5.80
Rot. Bonds8

About (4Z)-4-[(3-methoxy-3-methylbutoxy)methylidene]-3-methyl-1-(4-methylpent-3-enyl)cyclohexene

(4Z)-4-[(3-methoxy-3-methylbutoxy)methylidene]-3-methyl-1-(4-methylpent-3-enyl)cyclohexene (PubChem CID 135062667) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is (4Z)-4-[(3-methoxy-3-methylbutoxy)methylidene]-3-methyl-1-(4-methylpent-3-enyl)cyclohexene.

Molecular Properties

Compound Name(4Z)-4-[(3-methoxy-3-methylbutoxy)methylidene]-3-methyl-1-(4-methylpent-3-enyl)cyclohexene
PubChem CID135062667
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Name(4Z)-4-[(3-methoxy-3-methylbutoxy)methylidene]-3-methyl-1-(4-methylpent-3-enyl)cyclohexene
SMILESCOC(C)(C)CCO/C=C1/CCC(CCC=C(C)C)=CC1C
InChIInChI=1S/C20H34O2/c1-16(2)8-7-9-18-10-11-19(17(3)14-18)15-22-13-12-20(4,5)21-6/h8,14-15,17H,7,9-13H2,1-6H3/b19-15-
InChIKeyUCWZKGDVONROOW-CYVLTUHYSA-N
XLogP5.80
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.49
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-methoxy-3-methylbutoxy)methylidene]-3-methyl-1-(4-methylpent-3-enyl)cyclohexene?
The IUPAC name of (4Z)-4-[(3-methoxy-3-methylbutoxy)methylidene]-3-methyl-1-(4-methylpent-3-enyl)cyclohexene (CID 135062667) is (4Z)-4-[(3-methoxy-3-methylbutoxy)methylidene]-3-methyl-1-(4-methylpent-3-enyl)cyclohexene.
What is the SMILES notation for (4Z)-4-[(3-methoxy-3-methylbutoxy)methylidene]-3-methyl-1-(4-methylpent-3-enyl)cyclohexene?
The canonical SMILES for (4Z)-4-[(3-methoxy-3-methylbutoxy)methylidene]-3-methyl-1-(4-methylpent-3-enyl)cyclohexene is COC(C)(C)CCO/C=C1/CCC(CCC=C(C)C)=CC1C.
What is the InChIKey of (4Z)-4-[(3-methoxy-3-methylbutoxy)methylidene]-3-methyl-1-(4-methylpent-3-enyl)cyclohexene?
The InChIKey is UCWZKGDVONROOW-CYVLTUHYSA-N. The full InChI is InChI=1S/C20H34O2/c1-16(2)8-7-9-18-10-11-19(17(3)14-18)15-22-13-12-20(4,5)21-6/h8,14-15,17H,7,9-13H2,1-6H3/b19-15-.
What are the key properties of (4Z)-4-[(3-methoxy-3-methylbutoxy)methylidene]-3-methyl-1-(4-methylpent-3-enyl)cyclohexene?
(4Z)-4-[(3-methoxy-3-methylbutoxy)methylidene]-3-methyl-1-(4-methylpent-3-enyl)cyclohexene has a molecular weight of 306.49 g/mol, XLogP of 5.80, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3-methoxy-3-methylbutoxy)methylidene]-3-methyl-1-(4-methylpent-3-enyl)cyclohexene is sourced from PubChem (CID 135062667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).