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'}

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Related Compounds

methyl 6-heptyl-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 58719130
methyl 2-[[(4-methoxy-4-oxobutanoyl)amino]methyl]-2,3-dihydro-1-benzofuran-5-carboxylate
CID 46085670
methyl (2S)-2-[(3-methylsulfanylpropanoylamino)methyl]-2,3-dihydro-1-benzofuran-5-carboxylate
CID 92756609
methyl 2-[[(4-fluorobenzoyl)amino]methyl]-2,3-dihydro-1-benzofuran-5-carboxylate
CID 46089367
[4-(4-dodecoxyphenyl)phenyl] (2S)-2-heptyl-3,4-dihydro-2H-chromene-6-carboxylate
CID 10326437
methyl (2R)-2-[[(2,4-dimethylbenzoyl)amino]methyl]-2,3-dihydro-1-benzofuran-5-carboxylate
CID 92757935
methyl 2-[(1,3-benzodioxole-5-carbonylamino)methyl]-2,3-dihydro-1-benzofuran-5-carboxylate
CID 46085665
methyl 2-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-2,3-dihydro-1-benzofuran-5-carboxylate
CID 46090259
methyl 2-[(thiophene-2-carbonylamino)methyl]-2,3-dihydro-1-benzofuran-5-carboxylate
CID 46085576
(2R,3R)-2-(difluoromethyl)-6-methoxycarbonyl-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 165488195
methyl 4-[(5S)-5-pentyl-4,5-dihydro-1,2-oxazol-3-yl]benzoate
CID 7319745
methyl 3-undecyl-2,3-dihydro-1H-indole-6-carboxylate
CID 12799984

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).