methyl 2-hexyl-1-benzofuran-3-carboxylate

C16H20O3 — CID 102288995

IUPACmethyl 2-hexyl-1-benzofuran-3-carboxylate
SMILESCCCCCCc1oc2ccccc2c1C(=O)OC
InChIInChI=1S/C16H20O3/c1-3-4-5-6-11-14-15(16(17)18-2)12-9-7-8-10-13(12)19-14/h7-10H,3-6,11H2,1-2H3
InChIKeySVNZCAVHLPPKEQ-UHFFFAOYSA-N
MW260.33 g/mol
LogP4.34
Rot. Bonds6

About methyl 2-hexyl-1-benzofuran-3-carboxylate

methyl 2-hexyl-1-benzofuran-3-carboxylate (PubChem CID 102288995) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is methyl 2-hexyl-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-hexyl-1-benzofuran-3-carboxylate
PubChem CID102288995
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Namemethyl 2-hexyl-1-benzofuran-3-carboxylate
SMILESCCCCCCc1oc2ccccc2c1C(=O)OC
InChIInChI=1S/C16H20O3/c1-3-4-5-6-11-14-15(16(17)18-2)12-9-7-8-10-13(12)19-14/h7-10H,3-6,11H2,1-2H3
InChIKeySVNZCAVHLPPKEQ-UHFFFAOYSA-N
XLogP4.34
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(2-hexyl-1-benzofuran-3-yl)methanone
CID 102288992
2-butyl-N-methyl-1-benzofuran-3-carboxamide
CID 141114520
methyl 2-(acetamidomethyl)-1-benzofuran-3-carboxylate
CID 162368634
3-bromo-2-heptyl-1-benzofuran
CID 11843101
3-bromo-2-octyl-1-benzofuran
CID 102256130
methyl 2-butyl-5-(methanesulfonamido)-1-benzofuran-3-carboxylate
CID 68747130
methyl 2-[(2-butyl-1-benzofuran-3-yl)methylamino]acetate
CID 43494618
2-pentyl-1-benzofuran-3-carbaldehyde
CID 87462287
ethyl 2-but-3-enyl-1-benzofuran-3-carboxylate
CID 16742342
methyl 2-[4-[4-[(2-butyl-1-benzofuran-3-carbonyl)amino]phenyl]phenoxy]acetate
CID 131727450
N-(1-azabicyclo[3.2.1]octan-4-yl)-2-butyl-1-benzofuran-3-carboxamide
CID 167959391
2-ethyl-3-pentyl-1-benzofuran
CID 70503240

Frequently Asked Questions

What is the IUPAC name of methyl 2-hexyl-1-benzofuran-3-carboxylate?
The IUPAC name of methyl 2-hexyl-1-benzofuran-3-carboxylate (CID 102288995) is methyl 2-hexyl-1-benzofuran-3-carboxylate.
What is the SMILES notation for methyl 2-hexyl-1-benzofuran-3-carboxylate?
The canonical SMILES for methyl 2-hexyl-1-benzofuran-3-carboxylate is CCCCCCc1oc2ccccc2c1C(=O)OC.
What is the InChIKey of methyl 2-hexyl-1-benzofuran-3-carboxylate?
The InChIKey is SVNZCAVHLPPKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3/c1-3-4-5-6-11-14-15(16(17)18-2)12-9-7-8-10-13(12)19-14/h7-10H,3-6,11H2,1-2H3.
What are the key properties of methyl 2-hexyl-1-benzofuran-3-carboxylate?
methyl 2-hexyl-1-benzofuran-3-carboxylate has a molecular weight of 260.33 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hexyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 102288995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).