methyl 2-octyl-2,3-dihydro-1-benzofuran-5-carboxylate

C18H26O3 — CID 139693266

IUPACmethyl 2-octyl-2,3-dihydro-1-benzofuran-5-carboxylate
SMILESCCCCCCCCC1Cc2cc(C(=O)OC)ccc2O1
InChIInChI=1S/C18H26O3/c1-3-4-5-6-7-8-9-16-13-15-12-14(18(19)20-2)10-11-17(15)21-16/h10-12,16H,3-9,13H2,1-2H3
InChIKeyYFBDXKIGOXFJDH-UHFFFAOYSA-N
MW290.40 g/mol
LogP4.53
Rot. Bonds8

About methyl 2-octyl-2,3-dihydro-1-benzofuran-5-carboxylate

methyl 2-octyl-2,3-dihydro-1-benzofuran-5-carboxylate (PubChem CID 139693266) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is methyl 2-octyl-2,3-dihydro-1-benzofuran-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-octyl-2,3-dihydro-1-benzofuran-5-carboxylate
PubChem CID139693266
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Namemethyl 2-octyl-2,3-dihydro-1-benzofuran-5-carboxylate
SMILESCCCCCCCCC1Cc2cc(C(=O)OC)ccc2O1
InChIInChI=1S/C18H26O3/c1-3-4-5-6-7-8-9-16-13-15-12-14(18(19)20-2)10-11-17(15)21-16/h10-12,16H,3-9,13H2,1-2H3
InChIKeyYFBDXKIGOXFJDH-UHFFFAOYSA-N
XLogP4.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-octyl-2,3-dihydro-1-benzofuran-5-carboxylate 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 methyl 2-octyl-2,3-dihydro-1-benzofuran-5-carboxylate?
The IUPAC name of methyl 2-octyl-2,3-dihydro-1-benzofuran-5-carboxylate (CID 139693266) is methyl 2-octyl-2,3-dihydro-1-benzofuran-5-carboxylate.
What is the SMILES notation for methyl 2-octyl-2,3-dihydro-1-benzofuran-5-carboxylate?
The canonical SMILES for methyl 2-octyl-2,3-dihydro-1-benzofuran-5-carboxylate is CCCCCCCCC1Cc2cc(C(=O)OC)ccc2O1.
What is the InChIKey of methyl 2-octyl-2,3-dihydro-1-benzofuran-5-carboxylate?
The InChIKey is YFBDXKIGOXFJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O3/c1-3-4-5-6-7-8-9-16-13-15-12-14(18(19)20-2)10-11-17(15)21-16/h10-12,16H,3-9,13H2,1-2H3.
What are the key properties of methyl 2-octyl-2,3-dihydro-1-benzofuran-5-carboxylate?
methyl 2-octyl-2,3-dihydro-1-benzofuran-5-carboxylate has a molecular weight of 290.40 g/mol, XLogP of 4.53, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-octyl-2,3-dihydro-1-benzofuran-5-carboxylate is sourced from PubChem (CID 139693266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).