butyl 3-methyl-1-benzofuran-2-carboxylate

C14H16O3 — CID 78915206

IUPACbutyl 3-methyl-1-benzofuran-2-carboxylate
SMILESCCCCOC(=O)c1oc2ccccc2c1C
InChIInChI=1S/C14H16O3/c1-3-4-9-16-14(15)13-10(2)11-7-5-6-8-12(11)17-13/h5-8H,3-4,9H2,1-2H3
InChIKeyCVNAQHAFHNKFCR-UHFFFAOYSA-N
MW232.28 g/mol
LogP3.70
Rot. Bonds4

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

butyl 3-methyl-1-benzofuran-2-carboxylate (PubChem CID 78915206) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is butyl 3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Namebutyl 3-methyl-1-benzofuran-2-carboxylate
PubChem CID78915206
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Namebutyl 3-methyl-1-benzofuran-2-carboxylate
SMILESCCCCOC(=O)c1oc2ccccc2c1C
InChIInChI=1S/C14H16O3/c1-3-4-9-16-14(15)13-10(2)11-7-5-6-8-12(11)17-13/h5-8H,3-4,9H2,1-2H3
InChIKeyCVNAQHAFHNKFCR-UHFFFAOYSA-N
XLogP3.70
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 53.70
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

3-(3-methyl-1-benzofuran-2-carbonyl)oxypropyl 3-methyl-1-benzofuran-2-carboxylate
CID 7571204
ethyl-dimethyl-[2-(3-methyl-1-benzofuran-2-carbonyl)oxyethyl]azanium
CID 3143037
butyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 78915211
[2-oxo-2-(propylamino)ethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 2666973
2-piperidin-1-ylethyl 3-methyl-1-benzofuran-2-carboxylate
CID 649473
[2-(methylamino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 2410420
2-piperidin-1-ium-1-ylethyl 3-methyl-1-benzofuran-2-carboxylate chloride
CID 44657185
[(2R)-1-amino-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7624918
(2-bromophenyl)methyl 3-methyl-1-benzofuran-2-carboxylate
CID 7239384
[2-(butan-2-ylamino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 18074975
pentyl 4-oxochromene-2-carboxylate
CID 141077364
propyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 112724856

Frequently Asked Questions

What is the IUPAC name of butyl 3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of butyl 3-methyl-1-benzofuran-2-carboxylate (CID 78915206) is butyl 3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for butyl 3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for butyl 3-methyl-1-benzofuran-2-carboxylate is CCCCOC(=O)c1oc2ccccc2c1C.
What is the InChIKey of butyl 3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is CVNAQHAFHNKFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-3-4-9-16-14(15)13-10(2)11-7-5-6-8-12(11)17-13/h5-8H,3-4,9H2,1-2H3.
What are the key properties of butyl 3-methyl-1-benzofuran-2-carboxylate?
butyl 3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 232.28 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 78915206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).