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'}

Analyze 3-(3-methylbuta-1,2-dienyl)-2-pentyl-1-benzofuran with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).