1-bromo-3-[(2E,4E)-5-cyclobutyl-2-prop-1-en-2-ylpenta-2,4-dienoxy]-5-methylbenzene

C19H23BrO — CID 167167518

IUPAC1-bromo-3-[(2E,4E)-5-cyclobutyl-2-prop-1-en-2-ylpenta-2,4-dienoxy]-5-methylbenzene
SMILESC=C(C)/C(=C\C=C\C1CCC1)COc1cc(C)cc(Br)c1
InChIInChI=1S/C19H23BrO/c1-14(2)17(9-5-8-16-6-4-7-16)13-21-19-11-15(3)10-18(20)12-19/h5,8-12,16H,1,4,6-7,13H2,2-3H3/b8-5+,17-9-
InChIKeyNDBDVCSJPDGPII-WIXUPIFPSA-N
MW347.30 g/mol
LogP6.00
Rot. Bonds6

About 1-bromo-3-[(2E,4E)-5-cyclobutyl-2-prop-1-en-2-ylpenta-2,4-dienoxy]-5-methylbenzene

1-bromo-3-[(2E,4E)-5-cyclobutyl-2-prop-1-en-2-ylpenta-2,4-dienoxy]-5-methylbenzene (PubChem CID 167167518) has the molecular formula C19H23BrO and a molecular weight of 347.30 g/mol. Its IUPAC name is 1-bromo-3-[(2E,4E)-5-cyclobutyl-2-prop-1-en-2-ylpenta-2,4-dienoxy]-5-methylbenzene.

Molecular Properties

Compound Name1-bromo-3-[(2E,4E)-5-cyclobutyl-2-prop-1-en-2-ylpenta-2,4-dienoxy]-5-methylbenzene
PubChem CID167167518
Molecular FormulaC19H23BrO
Molecular Weight347.30 g/mol
Exact Mass346.09
IUPAC Name1-bromo-3-[(2E,4E)-5-cyclobutyl-2-prop-1-en-2-ylpenta-2,4-dienoxy]-5-methylbenzene
SMILESC=C(C)/C(=C\C=C\C1CCC1)COc1cc(C)cc(Br)c1
InChIInChI=1S/C19H23BrO/c1-14(2)17(9-5-8-16-6-4-7-16)13-21-19-11-15(3)10-18(20)12-19/h5,8-12,16H,1,4,6-7,13H2,2-3H3/b8-5+,17-9-
InChIKeyNDBDVCSJPDGPII-WIXUPIFPSA-N
XLogP6.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.30
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[(2E,4E)-5-cyclobutyl-2-prop-1-en-2-ylpenta-2,4-dienoxy]-5-methylbenzene?
The IUPAC name of 1-bromo-3-[(2E,4E)-5-cyclobutyl-2-prop-1-en-2-ylpenta-2,4-dienoxy]-5-methylbenzene (CID 167167518) is 1-bromo-3-[(2E,4E)-5-cyclobutyl-2-prop-1-en-2-ylpenta-2,4-dienoxy]-5-methylbenzene.
What is the SMILES notation for 1-bromo-3-[(2E,4E)-5-cyclobutyl-2-prop-1-en-2-ylpenta-2,4-dienoxy]-5-methylbenzene?
The canonical SMILES for 1-bromo-3-[(2E,4E)-5-cyclobutyl-2-prop-1-en-2-ylpenta-2,4-dienoxy]-5-methylbenzene is C=C(C)/C(=C\C=C\C1CCC1)COc1cc(C)cc(Br)c1.
What is the InChIKey of 1-bromo-3-[(2E,4E)-5-cyclobutyl-2-prop-1-en-2-ylpenta-2,4-dienoxy]-5-methylbenzene?
The InChIKey is NDBDVCSJPDGPII-WIXUPIFPSA-N. The full InChI is InChI=1S/C19H23BrO/c1-14(2)17(9-5-8-16-6-4-7-16)13-21-19-11-15(3)10-18(20)12-19/h5,8-12,16H,1,4,6-7,13H2,2-3H3/b8-5+,17-9-.
What are the key properties of 1-bromo-3-[(2E,4E)-5-cyclobutyl-2-prop-1-en-2-ylpenta-2,4-dienoxy]-5-methylbenzene?
1-bromo-3-[(2E,4E)-5-cyclobutyl-2-prop-1-en-2-ylpenta-2,4-dienoxy]-5-methylbenzene has a molecular weight of 347.30 g/mol, XLogP of 6.00, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[(2E,4E)-5-cyclobutyl-2-prop-1-en-2-ylpenta-2,4-dienoxy]-5-methylbenzene is sourced from PubChem (CID 167167518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).