4-methyloct-4-en-1,7-diyn-3-yl 2-(1-benzofuran-2-yl)-3-methylbutanoate

C22H22O3 — CID 54198275

IUPAC4-methyloct-4-en-1,7-diyn-3-yl 2-(1-benzofuran-2-yl)-3-methylbutanoate
SMILESC#CCC=C(C)C(C#C)OC(=O)C(c1cc2ccccc2o1)C(C)C
InChIInChI=1S/C22H22O3/c1-6-8-11-16(5)18(7-2)25-22(23)21(15(3)4)20-14-17-12-9-10-13-19(17)24-20/h1-2,9-15,18,21H,8H2,3-5H3
InChIKeyPNKDCHNDQLHEKA-UHFFFAOYSA-N
MW334.42 g/mol
LogP4.69
Rot. Bonds6

About 4-methyloct-4-en-1,7-diyn-3-yl 2-(1-benzofuran-2-yl)-3-methylbutanoate

4-methyloct-4-en-1,7-diyn-3-yl 2-(1-benzofuran-2-yl)-3-methylbutanoate (PubChem CID 54198275) has the molecular formula C22H22O3 and a molecular weight of 334.42 g/mol. Its IUPAC name is 4-methyloct-4-en-1,7-diyn-3-yl 2-(1-benzofuran-2-yl)-3-methylbutanoate.

Molecular Properties

Compound Name4-methyloct-4-en-1,7-diyn-3-yl 2-(1-benzofuran-2-yl)-3-methylbutanoate
PubChem CID54198275
Molecular FormulaC22H22O3
Molecular Weight334.42 g/mol
Exact Mass334.16
IUPAC Name4-methyloct-4-en-1,7-diyn-3-yl 2-(1-benzofuran-2-yl)-3-methylbutanoate
SMILESC#CCC=C(C)C(C#C)OC(=O)C(c1cc2ccccc2o1)C(C)C
InChIInChI=1S/C22H22O3/c1-6-8-11-16(5)18(7-2)25-22(23)21(15(3)4)20-14-17-12-9-10-13-19(17)24-20/h1-2,9-15,18,21H,8H2,3-5H3
InChIKeyPNKDCHNDQLHEKA-UHFFFAOYSA-N
XLogP4.69
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-methyl-6-phenylhex-4-en-1-yn-3-yl) 2-(4-fluorophenyl)-3-methylbutanoate
CID 54051826
ethyl 3-methyl-2-(5-methyl-1-benzofuran-2-yl)butanoate
CID 114732654
N-prop-2-ynyl-1-benzofuran-2-carboxamide
CID 60646228
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-1-benzofuran-2-carboxamide
CID 9366962
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-1-benzofuran-2-carboxamide
CID 9366960
methyl 2-[1-(1-benzofuran-2-yl)ethylamino]-2-methylpropanoate
CID 43725995
tert-butyl N-[(1S)-1-(1-benzofuran-2-yl)ethyl]carbamate
CID 16663836
N-[1-(1-benzofuran-2-yl)ethyl]pent-4-yn-2-amine
CID 115725359
1-(1-benzofuran-2-yl)ethanone
CID 15435
(1R)-1-(1-benzofuran-2-yl)ethanamine;hydrochloride
CID 75525569
N-[(2S)-1-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 31440003
1-(1-benzofuran-2-yl)-2-methoxy-N,3-dimethylbutan-1-amine
CID 114731162

Frequently Asked Questions

What is the IUPAC name of 4-methyloct-4-en-1,7-diyn-3-yl 2-(1-benzofuran-2-yl)-3-methylbutanoate?
The IUPAC name of 4-methyloct-4-en-1,7-diyn-3-yl 2-(1-benzofuran-2-yl)-3-methylbutanoate (CID 54198275) is 4-methyloct-4-en-1,7-diyn-3-yl 2-(1-benzofuran-2-yl)-3-methylbutanoate.
What is the SMILES notation for 4-methyloct-4-en-1,7-diyn-3-yl 2-(1-benzofuran-2-yl)-3-methylbutanoate?
The canonical SMILES for 4-methyloct-4-en-1,7-diyn-3-yl 2-(1-benzofuran-2-yl)-3-methylbutanoate is C#CCC=C(C)C(C#C)OC(=O)C(c1cc2ccccc2o1)C(C)C.
What is the InChIKey of 4-methyloct-4-en-1,7-diyn-3-yl 2-(1-benzofuran-2-yl)-3-methylbutanoate?
The InChIKey is PNKDCHNDQLHEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O3/c1-6-8-11-16(5)18(7-2)25-22(23)21(15(3)4)20-14-17-12-9-10-13-19(17)24-20/h1-2,9-15,18,21H,8H2,3-5H3.
What are the key properties of 4-methyloct-4-en-1,7-diyn-3-yl 2-(1-benzofuran-2-yl)-3-methylbutanoate?
4-methyloct-4-en-1,7-diyn-3-yl 2-(1-benzofuran-2-yl)-3-methylbutanoate has a molecular weight of 334.42 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyloct-4-en-1,7-diyn-3-yl 2-(1-benzofuran-2-yl)-3-methylbutanoate is sourced from PubChem (CID 54198275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).