methyl 4-[(5R)-5-[(E)-2-(2-hexanoylfuran-3-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate

C22H32O6 — CID 134275844

IUPACmethyl 4-[(5R)-5-[(E)-2-(2-hexanoylfuran-3-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
SMILESCCCCCC(=O)c1occc1/C=C/[C@H]1OC(C)(C)OC1CCCC(=O)OC
InChIInChI=1S/C22H32O6/c1-5-6-7-9-17(23)21-16(14-15-26-21)12-13-19-18(27-22(2,3)28-19)10-8-11-20(24)25-4/h12-15,18-19H,5-11H2,1-4H3/b13-12+/t18?,19-/m1/s1
InChIKeySKOLBGQVUPNRDB-WYZPZLPRSA-N
MW392.49 g/mol
LogP4.92
Rot. Bonds11

About methyl 4-[(5R)-5-[(E)-2-(2-hexanoylfuran-3-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate

methyl 4-[(5R)-5-[(E)-2-(2-hexanoylfuran-3-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate (PubChem CID 134275844) has the molecular formula C22H32O6 and a molecular weight of 392.49 g/mol. Its IUPAC name is methyl 4-[(5R)-5-[(E)-2-(2-hexanoylfuran-3-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(5R)-5-[(E)-2-(2-hexanoylfuran-3-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
PubChem CID134275844
Molecular FormulaC22H32O6
Molecular Weight392.49 g/mol
Exact Mass392.22
IUPAC Namemethyl 4-[(5R)-5-[(E)-2-(2-hexanoylfuran-3-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
SMILESCCCCCC(=O)c1occc1/C=C/[C@H]1OC(C)(C)OC1CCCC(=O)OC
InChIInChI=1S/C22H32O6/c1-5-6-7-9-17(23)21-16(14-15-26-21)12-13-19-18(27-22(2,3)28-19)10-8-11-20(24)25-4/h12-15,18-19H,5-11H2,1-4H3/b13-12+/t18?,19-/m1/s1
InChIKeySKOLBGQVUPNRDB-WYZPZLPRSA-N
XLogP4.92
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[(5R)-5-[(E)-2-(2-hexanoylfuran-3-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate with MolForge

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Launch Full Analysis

Related Compounds

methane;methyl (E,5S,6R)-8-(2-hexanoylfuran-3-yl)-5,6-dihydroxyoct-7-enoate;methyl 4-[(4S,5R)-5-[(E)-2-(2-hexanoylfuran-3-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
CID 158597699
methyl 4-[5-[(E)-2-(4-hexanoyl-2-phenyl-1,3-oxazol-5-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
CID 134275807
methyl (E,9R)-11-[(4S,5S)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]-9-hydroxyundec-10-enoate
CID 14191878
methyl 8-[(4R,5R)-2,2-dimethyl-5-(6-oxohexyl)-1,3-dioxolan-4-yl]octanoate
CID 10882822
methyl 3-[(2R,3S)-3-[2-[(4R,5R)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]oxiran-2-yl]propanoate
CID 10938183
ethyl (E)-3-[(4R,5R)-2,2-dimethyl-5-undecyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 11653288
methyl 8-[(2S,3R)-3-[(E,3R)-3-hydroxyoct-1-enyl]oxiran-2-yl]octanoate
CID 95049038
methyl (E,9R)-9-hydroxy-11-[(2S,3S)-3-pentyloxiran-2-yl]undec-10-enoate
CID 13234569
ethyl 4-[(4S,5R)-5-[(1E,3E,5Z,7E,9S)-9-hydroxytetradeca-1,3,5,7-tetraenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
CID 155000484
1-(3-methylfuran-2-yl)decan-1-one
CID 104799396
(E,3S)-1-[(4S,5S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]pent-1-en-3-ol
CID 25170830
methyl 4-[(4S,5R)-5-ethynyl-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
CID 155291401

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5R)-5-[(E)-2-(2-hexanoylfuran-3-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate?
The IUPAC name of methyl 4-[(5R)-5-[(E)-2-(2-hexanoylfuran-3-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate (CID 134275844) is methyl 4-[(5R)-5-[(E)-2-(2-hexanoylfuran-3-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate.
What is the SMILES notation for methyl 4-[(5R)-5-[(E)-2-(2-hexanoylfuran-3-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate?
The canonical SMILES for methyl 4-[(5R)-5-[(E)-2-(2-hexanoylfuran-3-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate is CCCCCC(=O)c1occc1/C=C/[C@H]1OC(C)(C)OC1CCCC(=O)OC.
What is the InChIKey of methyl 4-[(5R)-5-[(E)-2-(2-hexanoylfuran-3-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate?
The InChIKey is SKOLBGQVUPNRDB-WYZPZLPRSA-N. The full InChI is InChI=1S/C22H32O6/c1-5-6-7-9-17(23)21-16(14-15-26-21)12-13-19-18(27-22(2,3)28-19)10-8-11-20(24)25-4/h12-15,18-19H,5-11H2,1-4H3/b13-12+/t18?,19-/m1/s1.
What are the key properties of methyl 4-[(5R)-5-[(E)-2-(2-hexanoylfuran-3-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate?
methyl 4-[(5R)-5-[(E)-2-(2-hexanoylfuran-3-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate has a molecular weight of 392.49 g/mol, XLogP of 4.92, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5R)-5-[(E)-2-(2-hexanoylfuran-3-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate is sourced from PubChem (CID 134275844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).