1-[6-(3-methylbut-2-enoxy)-5-(2-methylbut-3-en-2-yl)cyclohexa-1,5-dien-1-yl]ethanone

C18H26O2 — CID 89150085

IUPAC1-[6-(3-methylbut-2-enoxy)-5-(2-methylbut-3-en-2-yl)cyclohexa-1,5-dien-1-yl]ethanone
SMILESC=CC(C)(C)C1=C(OCC=C(C)C)C(C(C)=O)=CCC1
InChIInChI=1S/C18H26O2/c1-7-18(5,6)16-10-8-9-15(14(4)19)17(16)20-12-11-13(2)3/h7,9,11H,1,8,10,12H2,2-6H3
InChIKeyWQRREVCOUZXULE-UHFFFAOYSA-N
MW274.40 g/mol
LogP4.74
Rot. Bonds6

About 1-[6-(3-methylbut-2-enoxy)-5-(2-methylbut-3-en-2-yl)cyclohexa-1,5-dien-1-yl]ethanone

1-[6-(3-methylbut-2-enoxy)-5-(2-methylbut-3-en-2-yl)cyclohexa-1,5-dien-1-yl]ethanone (PubChem CID 89150085) has the molecular formula C18H26O2 and a molecular weight of 274.40 g/mol. Its IUPAC name is 1-[6-(3-methylbut-2-enoxy)-5-(2-methylbut-3-en-2-yl)cyclohexa-1,5-dien-1-yl]ethanone.

Molecular Properties

Compound Name1-[6-(3-methylbut-2-enoxy)-5-(2-methylbut-3-en-2-yl)cyclohexa-1,5-dien-1-yl]ethanone
PubChem CID89150085
Molecular FormulaC18H26O2
Molecular Weight274.40 g/mol
Exact Mass274.19
IUPAC Name1-[6-(3-methylbut-2-enoxy)-5-(2-methylbut-3-en-2-yl)cyclohexa-1,5-dien-1-yl]ethanone
SMILESC=CC(C)(C)C1=C(OCC=C(C)C)C(C(C)=O)=CCC1
InChIInChI=1S/C18H26O2/c1-7-18(5,6)16-10-8-9-15(14(4)19)17(16)20-12-11-13(2)3/h7,9,11H,1,8,10,12H2,2-6H3
InChIKeyWQRREVCOUZXULE-UHFFFAOYSA-N
XLogP4.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(3-methylbut-2-enoxy)-5-(2-methylbut-3-en-2-yl)cyclohexa-1,5-dien-1-yl]ethanone?
The IUPAC name of 1-[6-(3-methylbut-2-enoxy)-5-(2-methylbut-3-en-2-yl)cyclohexa-1,5-dien-1-yl]ethanone (CID 89150085) is 1-[6-(3-methylbut-2-enoxy)-5-(2-methylbut-3-en-2-yl)cyclohexa-1,5-dien-1-yl]ethanone.
What is the SMILES notation for 1-[6-(3-methylbut-2-enoxy)-5-(2-methylbut-3-en-2-yl)cyclohexa-1,5-dien-1-yl]ethanone?
The canonical SMILES for 1-[6-(3-methylbut-2-enoxy)-5-(2-methylbut-3-en-2-yl)cyclohexa-1,5-dien-1-yl]ethanone is C=CC(C)(C)C1=C(OCC=C(C)C)C(C(C)=O)=CCC1.
What is the InChIKey of 1-[6-(3-methylbut-2-enoxy)-5-(2-methylbut-3-en-2-yl)cyclohexa-1,5-dien-1-yl]ethanone?
The InChIKey is WQRREVCOUZXULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O2/c1-7-18(5,6)16-10-8-9-15(14(4)19)17(16)20-12-11-13(2)3/h7,9,11H,1,8,10,12H2,2-6H3.
What are the key properties of 1-[6-(3-methylbut-2-enoxy)-5-(2-methylbut-3-en-2-yl)cyclohexa-1,5-dien-1-yl]ethanone?
1-[6-(3-methylbut-2-enoxy)-5-(2-methylbut-3-en-2-yl)cyclohexa-1,5-dien-1-yl]ethanone has a molecular weight of 274.40 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3-methylbut-2-enoxy)-5-(2-methylbut-3-en-2-yl)cyclohexa-1,5-dien-1-yl]ethanone is sourced from PubChem (CID 89150085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).