1-[(Z)-but-2-en-2-yl]-4-methylcyclohexane;methyl 4-methyl-5-[(E)-1-(4-methylcyclohexyl)prop-1-enyl]thiophene-3-carboxylate;methyl 4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-3-carboxylate

C41H63BO6S2 — CID 158785741

IUPAC1-[(Z)-but-2-en-2-yl]-4-methylcyclohexane;methyl 4-methyl-5-[(E)-1-(4-methylcyclohexyl)prop-1-enyl]thiophene-3-carboxylate;methyl 4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-3-carboxylate
SMILESC/C=C(/C)C1CCC(C)CC1.C/C=C(/c1scc(C(=O)OC)c1C)C1CCC(C)CC1.COC(=O)c1csc(B2OC(C)(C)C(C)(C)O2)c1C
InChIInChI=1S/C17H24O2S.C13H19BO4S.C11H20/c1-5-14(13-8-6-11(2)7-9-13)16-12(3)15(10-20-16)17(18)19-4;1-8-9(11(15)16-6)7-19-10(8)14-17-12(2,3)13(4,5)18-14;1-4-10(3)11-7-5-9(2)6-8-11/h5,10-11,13H,6-9H2,1-4H3;7H,1-6H3;4,9,11H,5-8H2,1-3H3/b14-5+;;10-4-
InChIKeyIRQUHXWMBJWJQJ-MFJUJLSFSA-N
MW726.89 g/mol
LogP10.99
Rot. Bonds6

About 1-[(Z)-but-2-en-2-yl]-4-methylcyclohexane;methyl 4-methyl-5-[(E)-1-(4-methylcyclohexyl)prop-1-enyl]thiophene-3-carboxylate;methyl 4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-3-carboxylate

1-[(Z)-but-2-en-2-yl]-4-methylcyclohexane;methyl 4-methyl-5-[(E)-1-(4-methylcyclohexyl)prop-1-enyl]thiophene-3-carboxylate;methyl 4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-3-carboxylate (PubChem CID 158785741) has the molecular formula C41H63BO6S2 and a molecular weight of 726.89 g/mol. Its IUPAC name is 1-[(Z)-but-2-en-2-yl]-4-methylcyclohexane;methyl 4-methyl-5-[(E)-1-(4-methylcyclohexyl)prop-1-enyl]thiophene-3-carboxylate;methyl 4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-3-carboxylate.

Molecular Properties

Compound Name1-[(Z)-but-2-en-2-yl]-4-methylcyclohexane;methyl 4-methyl-5-[(E)-1-(4-methylcyclohexyl)prop-1-enyl]thiophene-3-carboxylate;methyl 4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-3-carboxylate
PubChem CID158785741
Molecular FormulaC41H63BO6S2
Molecular Weight726.89 g/mol
Exact Mass726.42
IUPAC Name1-[(Z)-but-2-en-2-yl]-4-methylcyclohexane;methyl 4-methyl-5-[(E)-1-(4-methylcyclohexyl)prop-1-enyl]thiophene-3-carboxylate;methyl 4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-3-carboxylate
SMILESC/C=C(/C)C1CCC(C)CC1.C/C=C(/c1scc(C(=O)OC)c1C)C1CCC(C)CC1.COC(=O)c1csc(B2OC(C)(C)C(C)(C)O2)c1C
InChIInChI=1S/C17H24O2S.C13H19BO4S.C11H20/c1-5-14(13-8-6-11(2)7-9-13)16-12(3)15(10-20-16)17(18)19-4;1-8-9(11(15)16-6)7-19-10(8)14-17-12(2,3)13(4,5)18-14;1-4-10(3)11-7-5-9(2)6-8-11/h5,10-11,13H,6-9H2,1-4H3;7H,1-6H3;4,9,11H,5-8H2,1-3H3/b14-5+;;10-4-
InChIKeyIRQUHXWMBJWJQJ-MFJUJLSFSA-N
XLogP10.99
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.89
LogP ≤ 510.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[(Z)-but-2-en-2-yl]-4-methylcyclohexane;methyl 4-methyl-5-[(E)-1-(4-methylcyclohexyl)prop-1-enyl]thiophene-3-carboxylate;methyl 4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-3-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[1-(4-methoxycarbonyl-3-methylthiophen-2-yl)prop-1-enyl]piperidine-1-carboxylate
CID 123447566
methyl 4-methyl-5-[(E)-1-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enyl]cyclohexyl]prop-1-enyl]thiophene-3-carboxylate
CID 144740494
dimethyl 3-methylthiophene-2,4-dicarboxylate
CID 673684
tert-butyl 4-[1-(4-methoxycarbonyl-3-methylthiophen-2-yl)ethenyl]piperidine-1-carboxylate
CID 121314985
methyl 4-methyl-5-(5-morpholin-4-ylpent-2-en-3-yl)thiophene-3-carboxylate
CID 123337673
methyl 5-[1-(2,2-dimethylpropanoyloxy)piperidine-4-carbonyl]-4-methylthiophene-3-carboxylate
CID 174782920
methyl 2-cyclopropyloxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 142472824
methyl 2-(cyclopropylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 170775181
tert-butyl carbamate;methyl 5-(cyclohexanecarbonyl)-4-methylthiophene-3-carboxylate
CID 144740528
methyl 5-[1-(4-hydroxy-4-methoxycyclohexylidene)propyl]-4-methylthiophene-3-carboxylate
CID 145071529
methyl 4-methyl-5-[1-(4-oxocyclohexylidene)propyl]thiophene-3-carboxylate
CID 121305287
4-methoxycarbonyl-2,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
CID 123734445

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-but-2-en-2-yl]-4-methylcyclohexane;methyl 4-methyl-5-[(E)-1-(4-methylcyclohexyl)prop-1-enyl]thiophene-3-carboxylate;methyl 4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-3-carboxylate?
The IUPAC name of 1-[(Z)-but-2-en-2-yl]-4-methylcyclohexane;methyl 4-methyl-5-[(E)-1-(4-methylcyclohexyl)prop-1-enyl]thiophene-3-carboxylate;methyl 4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-3-carboxylate (CID 158785741) is 1-[(Z)-but-2-en-2-yl]-4-methylcyclohexane;methyl 4-methyl-5-[(E)-1-(4-methylcyclohexyl)prop-1-enyl]thiophene-3-carboxylate;methyl 4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-3-carboxylate.
What is the SMILES notation for 1-[(Z)-but-2-en-2-yl]-4-methylcyclohexane;methyl 4-methyl-5-[(E)-1-(4-methylcyclohexyl)prop-1-enyl]thiophene-3-carboxylate;methyl 4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-3-carboxylate?
The canonical SMILES for 1-[(Z)-but-2-en-2-yl]-4-methylcyclohexane;methyl 4-methyl-5-[(E)-1-(4-methylcyclohexyl)prop-1-enyl]thiophene-3-carboxylate;methyl 4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-3-carboxylate is C/C=C(/C)C1CCC(C)CC1.C/C=C(/c1scc(C(=O)OC)c1C)C1CCC(C)CC1.COC(=O)c1csc(B2OC(C)(C)C(C)(C)O2)c1C.
What is the InChIKey of 1-[(Z)-but-2-en-2-yl]-4-methylcyclohexane;methyl 4-methyl-5-[(E)-1-(4-methylcyclohexyl)prop-1-enyl]thiophene-3-carboxylate;methyl 4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-3-carboxylate?
The InChIKey is IRQUHXWMBJWJQJ-MFJUJLSFSA-N. The full InChI is InChI=1S/C17H24O2S.C13H19BO4S.C11H20/c1-5-14(13-8-6-11(2)7-9-13)16-12(3)15(10-20-16)17(18)19-4;1-8-9(11(15)16-6)7-19-10(8)14-17-12(2,3)13(4,5)18-14;1-4-10(3)11-7-5-9(2)6-8-11/h5,10-11,13H,6-9H2,1-4H3;7H,1-6H3;4,9,11H,5-8H2,1-3H3/b14-5+;;10-4-.
What are the key properties of 1-[(Z)-but-2-en-2-yl]-4-methylcyclohexane;methyl 4-methyl-5-[(E)-1-(4-methylcyclohexyl)prop-1-enyl]thiophene-3-carboxylate;methyl 4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-3-carboxylate?
1-[(Z)-but-2-en-2-yl]-4-methylcyclohexane;methyl 4-methyl-5-[(E)-1-(4-methylcyclohexyl)prop-1-enyl]thiophene-3-carboxylate;methyl 4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-3-carboxylate has a molecular weight of 726.89 g/mol, XLogP of 10.99, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-but-2-en-2-yl]-4-methylcyclohexane;methyl 4-methyl-5-[(E)-1-(4-methylcyclohexyl)prop-1-enyl]thiophene-3-carboxylate;methyl 4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-3-carboxylate is sourced from PubChem (CID 158785741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).