3-(3-methylbuta-1,2-dienyl)-2-pentyl-1-benzofuran

C18H22O — CID 11054219

IUPAC3-(3-methylbuta-1,2-dienyl)-2-pentyl-1-benzofuran
SMILESCCCCCc1oc2ccccc2c1C=C=C(C)C
InChIInChI=1S/C18H22O/c1-4-5-6-10-18-16(13-12-14(2)3)15-9-7-8-11-17(15)19-18/h7-9,11,13H,4-6,10H2,1-3H3
InChIKeyMHLADRDLNJXMJE-UHFFFAOYSA-N
MW254.37 g/mol
LogP5.74
Rot. Bonds5

About 3-(3-methylbuta-1,2-dienyl)-2-pentyl-1-benzofuran

3-(3-methylbuta-1,2-dienyl)-2-pentyl-1-benzofuran (PubChem CID 11054219) has the molecular formula C18H22O and a molecular weight of 254.37 g/mol. Its IUPAC name is 3-(3-methylbuta-1,2-dienyl)-2-pentyl-1-benzofuran.

Molecular Properties

Compound Name3-(3-methylbuta-1,2-dienyl)-2-pentyl-1-benzofuran
PubChem CID11054219
Molecular FormulaC18H22O
Molecular Weight254.37 g/mol
Exact Mass254.17
IUPAC Name3-(3-methylbuta-1,2-dienyl)-2-pentyl-1-benzofuran
SMILESCCCCCc1oc2ccccc2c1C=C=C(C)C
InChIInChI=1S/C18H22O/c1-4-5-6-10-18-16(13-12-14(2)3)15-9-7-8-11-17(15)19-18/h7-9,11,13H,4-6,10H2,1-3H3
InChIKeyMHLADRDLNJXMJE-UHFFFAOYSA-N
XLogP5.74
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500254.37
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-pentyl-1-benzofuran-3-carbaldehyde
CID 87462287
3-bromo-2-heptyl-1-benzofuran
CID 11843101
3-bromo-2-octyl-1-benzofuran
CID 102256130
bis(2-hexyl-1-benzofuran-3-yl)methanone
CID 102288992
2-ethyl-3-pentyl-1-benzofuran
CID 70503240
3-benzyl-2-pentyl-1-benzofuran
CID 101375097
2-butyl-3-[(E)-2-(4-methoxyphenyl)ethenyl]-1-benzofuran
CID 23445662
methyl 2-hexyl-1-benzofuran-3-carboxylate
CID 102288995
(2-butyl-1-benzofuran-3-yl)methanamine
CID 43492779
2-butyl-3-methylchromen-4-one
CID 174299593
2-butyl-N-methyl-1-benzofuran-3-carboxamide
CID 141114520
2-heptylchromene-4-thione
CID 154713564

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbuta-1,2-dienyl)-2-pentyl-1-benzofuran?
The IUPAC name of 3-(3-methylbuta-1,2-dienyl)-2-pentyl-1-benzofuran (CID 11054219) is 3-(3-methylbuta-1,2-dienyl)-2-pentyl-1-benzofuran.
What is the SMILES notation for 3-(3-methylbuta-1,2-dienyl)-2-pentyl-1-benzofuran?
The canonical SMILES for 3-(3-methylbuta-1,2-dienyl)-2-pentyl-1-benzofuran is CCCCCc1oc2ccccc2c1C=C=C(C)C.
What is the InChIKey of 3-(3-methylbuta-1,2-dienyl)-2-pentyl-1-benzofuran?
The InChIKey is MHLADRDLNJXMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O/c1-4-5-6-10-18-16(13-12-14(2)3)15-9-7-8-11-17(15)19-18/h7-9,11,13H,4-6,10H2,1-3H3.
What are the key properties of 3-(3-methylbuta-1,2-dienyl)-2-pentyl-1-benzofuran?
3-(3-methylbuta-1,2-dienyl)-2-pentyl-1-benzofuran has a molecular weight of 254.37 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbuta-1,2-dienyl)-2-pentyl-1-benzofuran is sourced from PubChem (CID 11054219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).