1-hexyl-2-benzofuran

C14H18O — CID 57181539

IUPAC1-hexyl-2-benzofuran
SMILESCCCCCCc1occ2ccccc12
InChIInChI=1S/C14H18O/c1-2-3-4-5-10-14-13-9-7-6-8-12(13)11-15-14/h6-9,11H,2-5,10H2,1H3
InChIKeyISMZIBIVWMZLFP-UHFFFAOYSA-N
MW202.30 g/mol
LogP4.56
Rot. Bonds5

About 1-hexyl-2-benzofuran

1-hexyl-2-benzofuran (PubChem CID 57181539) has the molecular formula C14H18O and a molecular weight of 202.30 g/mol. Its IUPAC name is 1-hexyl-2-benzofuran.

Molecular Properties

Compound Name1-hexyl-2-benzofuran
PubChem CID57181539
Molecular FormulaC14H18O
Molecular Weight202.30 g/mol
Exact Mass202.14
IUPAC Name1-hexyl-2-benzofuran
SMILESCCCCCCc1occ2ccccc12
InChIInChI=1S/C14H18O/c1-2-3-4-5-10-14-13-9-7-6-8-12(13)11-15-14/h6-9,11H,2-5,10H2,1H3
InChIKeyISMZIBIVWMZLFP-UHFFFAOYSA-N
XLogP4.56
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 54.56
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

7-fluoro-1-hexyl-2-benzofuran
CID 91572357
heptane;phenanthrene
CID 157482146
1-tetradecylnaphthalene
CID 14402128
potassium;hydride;1-octylnaphthalene
CID 173443599
3-bromo-2-heptyl-1-benzofuran
CID 11843101
3-bromo-2-octyl-1-benzofuran
CID 102256130
1,2-didecylnaphthalene
CID 22410831
2-decyl-1-methylnaphthalene
CID 154261310
1,2-di(icosyl)naphthalene
CID 90782201
1-heptyl-4-[3-(4-heptylnaphthalen-1-yl)propyl]naphthalene
CID 157140020
2-hexyl-1-propylnaphthalene
CID 173300538
2-decyl-1-benzofuran
CID 15365265

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-2-benzofuran?
The IUPAC name of 1-hexyl-2-benzofuran (CID 57181539) is 1-hexyl-2-benzofuran.
What is the SMILES notation for 1-hexyl-2-benzofuran?
The canonical SMILES for 1-hexyl-2-benzofuran is CCCCCCc1occ2ccccc12.
What is the InChIKey of 1-hexyl-2-benzofuran?
The InChIKey is ISMZIBIVWMZLFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O/c1-2-3-4-5-10-14-13-9-7-6-8-12(13)11-15-14/h6-9,11H,2-5,10H2,1H3.
What are the key properties of 1-hexyl-2-benzofuran?
1-hexyl-2-benzofuran has a molecular weight of 202.30 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-2-benzofuran is sourced from PubChem (CID 57181539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).