methyl (4Z)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-4-ethenylhepta-4,6-dienoate

C20H24O4 — CID 153359580

IUPACmethyl (4Z)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-4-ethenylhepta-4,6-dienoate
SMILESC=C/C=C(\C=C)CC(Oc1cccc2c1OC(C)(C)C2)C(=O)OC
InChIInChI=1S/C20H24O4/c1-6-9-14(7-2)12-17(19(21)22-5)23-16-11-8-10-15-13-20(3,4)24-18(15)16/h6-11,17H,1-2,12-13H2,3-5H3/b14-9+
InChIKeyHSOYNNUEKCAMEU-NTEUORMPSA-N
MW328.41 g/mol
LogP4.01
Rot. Bonds7

About methyl (4Z)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-4-ethenylhepta-4,6-dienoate

methyl (4Z)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-4-ethenylhepta-4,6-dienoate (PubChem CID 153359580) has the molecular formula C20H24O4 and a molecular weight of 328.41 g/mol. Its IUPAC name is methyl (4Z)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-4-ethenylhepta-4,6-dienoate.

Molecular Properties

Compound Namemethyl (4Z)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-4-ethenylhepta-4,6-dienoate
PubChem CID153359580
Molecular FormulaC20H24O4
Molecular Weight328.41 g/mol
Exact Mass328.17
IUPAC Namemethyl (4Z)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-4-ethenylhepta-4,6-dienoate
SMILESC=C/C=C(\C=C)CC(Oc1cccc2c1OC(C)(C)C2)C(=O)OC
InChIInChI=1S/C20H24O4/c1-6-9-14(7-2)12-17(19(21)22-5)23-16-11-8-10-15-13-20(3,4)24-18(15)16/h6-11,17H,1-2,12-13H2,3-5H3/b14-9+
InChIKeyHSOYNNUEKCAMEU-NTEUORMPSA-N
XLogP4.01
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (4Z)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-4-ethenylhepta-4,6-dienoate with MolForge

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Related Compounds

methyl (2S)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propanoate
CID 94156900
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]butanamide
CID 62901438
methyl 4-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-methyl-4-oxobutanoate
CID 64507244
2,2-dimethyl-7-prop-2-enoxy-3H-1-benzofuran
CID 54215280
7-(2,2-dimethoxyethoxy)-2,2-dimethyl-3H-1-benzofuran
CID 66222745
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-methylbutanamide;2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propanoic acid
CID 175913440
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]pentan-1-amine
CID 83044315
methyl 3-(2,2-dimethyl-3H-1-benzofuran-7-yl)-3-hydroxy-2-methylpropanoate
CID 64512701
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3,3,3-trifluoropropan-1-amine
CID 43752873
methyl 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(propan-2-ylamino)acetate
CID 64507724
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N,N-di(propan-2-yl)acetamide
CID 8551057
methyl 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]benzoate
CID 24818301

Frequently Asked Questions

What is the IUPAC name of methyl (4Z)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-4-ethenylhepta-4,6-dienoate?
The IUPAC name of methyl (4Z)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-4-ethenylhepta-4,6-dienoate (CID 153359580) is methyl (4Z)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-4-ethenylhepta-4,6-dienoate.
What is the SMILES notation for methyl (4Z)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-4-ethenylhepta-4,6-dienoate?
The canonical SMILES for methyl (4Z)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-4-ethenylhepta-4,6-dienoate is C=C/C=C(\C=C)CC(Oc1cccc2c1OC(C)(C)C2)C(=O)OC.
What is the InChIKey of methyl (4Z)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-4-ethenylhepta-4,6-dienoate?
The InChIKey is HSOYNNUEKCAMEU-NTEUORMPSA-N. The full InChI is InChI=1S/C20H24O4/c1-6-9-14(7-2)12-17(19(21)22-5)23-16-11-8-10-15-13-20(3,4)24-18(15)16/h6-11,17H,1-2,12-13H2,3-5H3/b14-9+.
What are the key properties of methyl (4Z)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-4-ethenylhepta-4,6-dienoate?
methyl (4Z)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-4-ethenylhepta-4,6-dienoate has a molecular weight of 328.41 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-4-ethenylhepta-4,6-dienoate is sourced from PubChem (CID 153359580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).