1-[(E)-2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]cyclobuta-1,3-dien-1-yl]ethenyl]cyclohexan-1-ol

C31H45BO3 — CID 143366157

IUPAC1-[(E)-2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]cyclobuta-1,3-dien-1-yl]ethenyl]cyclohexan-1-ol
SMILESCCC(CC)(C1=CC(C)=C1/C=C/C1(O)CCCCC1)c1ccc(B2OC(C)(C)C(C)(C)O2)c(C)c1
InChIInChI=1S/C31H45BO3/c1-9-31(10-2,26-21-22(3)25(26)16-19-30(33)17-12-11-13-18-30)24-14-15-27(23(4)20-24)32-34-28(5,6)29(7,8)35-32/h14-16,19-21,33H,9-13,17-18H2,1-8H3/b19-16+
InChIKeyOGKGNZUKFNYGHM-KNTRCKAVSA-N
MW476.51 g/mol
LogP6.86
Rot. Bonds7

About 1-[(E)-2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]cyclobuta-1,3-dien-1-yl]ethenyl]cyclohexan-1-ol

1-[(E)-2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]cyclobuta-1,3-dien-1-yl]ethenyl]cyclohexan-1-ol (PubChem CID 143366157) has the molecular formula C31H45BO3 and a molecular weight of 476.51 g/mol. Its IUPAC name is 1-[(E)-2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]cyclobuta-1,3-dien-1-yl]ethenyl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[(E)-2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]cyclobuta-1,3-dien-1-yl]ethenyl]cyclohexan-1-ol
PubChem CID143366157
Molecular FormulaC31H45BO3
Molecular Weight476.51 g/mol
Exact Mass476.35
IUPAC Name1-[(E)-2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]cyclobuta-1,3-dien-1-yl]ethenyl]cyclohexan-1-ol
SMILESCCC(CC)(C1=CC(C)=C1/C=C/C1(O)CCCCC1)c1ccc(B2OC(C)(C)C(C)(C)O2)c(C)c1
InChIInChI=1S/C31H45BO3/c1-9-31(10-2,26-21-22(3)25(26)16-19-30(33)17-12-11-13-18-30)24-14-15-27(23(4)20-24)32-34-28(5,6)29(7,8)35-32/h14-16,19-21,33H,9-13,17-18H2,1-8H3/b19-16+
InChIKeyOGKGNZUKFNYGHM-KNTRCKAVSA-N
XLogP6.86
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.51
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(E)-2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]cyclobuta-1,3-dien-1-yl]ethenyl]cyclohexan-1-ol with MolForge

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Related Compounds

[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate;1-[(E)-2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]ethenyl]cyclopentan-1-ol
CID 160941540
ethyl 2-[6-[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetate;1-[(E)-2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]ethenyl]cyclopentan-1-ol
CID 158395254
4,4,5,5-tetramethyl-2-[2-methyl-4-[3-[3-methyl-4-[2-(1-methylcyclohexyl)ethynyl]phenyl]pentan-3-yl]phenyl]-1,3,2-dioxaborolane
CID 58184106
1-[(E)-2-[4-[3-(4-amino-3-methylphenyl)pentan-3-yl]-2-methylphenyl]ethenyl]cyclohexan-1-ol
CID 89288795
[4-[3-[4-[(E)-2-(4-hydroxyoxan-4-yl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate;4-[(E)-2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]ethenyl]oxan-4-ol
CID 158898205
3-ethyl-1-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]pent-1-en-3-ol
CID 67065065
1-[2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]ethynyl]cyclohexan-1-ol;trimethyl-[1-[2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]ethynyl]cyclohexyl]oxysilane
CID 159566163
2-[[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]propane-1,3-diol
CID 57483416
2-[4-[4-[3-[4-[2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetic acid
CID 67064809
4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol;4-[3-[4-[2-(1-hydroxycyclohexyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol
CID 159442164
1-[(E)-2-[4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]-2-methylphenyl]ethenyl]cycloheptan-1-ol;1-[2-[4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]-2-methylphenyl]ethynyl]cycloheptan-1-ol
CID 158086708
1-[2-[4-[3-[4-(5-ethyl-3-pyridinyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]ethenyl]cyclohexan-1-ol
CID 76718012

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]cyclobuta-1,3-dien-1-yl]ethenyl]cyclohexan-1-ol?
The IUPAC name of 1-[(E)-2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]cyclobuta-1,3-dien-1-yl]ethenyl]cyclohexan-1-ol (CID 143366157) is 1-[(E)-2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]cyclobuta-1,3-dien-1-yl]ethenyl]cyclohexan-1-ol.
What is the SMILES notation for 1-[(E)-2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]cyclobuta-1,3-dien-1-yl]ethenyl]cyclohexan-1-ol?
The canonical SMILES for 1-[(E)-2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]cyclobuta-1,3-dien-1-yl]ethenyl]cyclohexan-1-ol is CCC(CC)(C1=CC(C)=C1/C=C/C1(O)CCCCC1)c1ccc(B2OC(C)(C)C(C)(C)O2)c(C)c1.
What is the InChIKey of 1-[(E)-2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]cyclobuta-1,3-dien-1-yl]ethenyl]cyclohexan-1-ol?
The InChIKey is OGKGNZUKFNYGHM-KNTRCKAVSA-N. The full InChI is InChI=1S/C31H45BO3/c1-9-31(10-2,26-21-22(3)25(26)16-19-30(33)17-12-11-13-18-30)24-14-15-27(23(4)20-24)32-34-28(5,6)29(7,8)35-32/h14-16,19-21,33H,9-13,17-18H2,1-8H3/b19-16+.
What are the key properties of 1-[(E)-2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]cyclobuta-1,3-dien-1-yl]ethenyl]cyclohexan-1-ol?
1-[(E)-2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]cyclobuta-1,3-dien-1-yl]ethenyl]cyclohexan-1-ol has a molecular weight of 476.51 g/mol, XLogP of 6.86, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]cyclobuta-1,3-dien-1-yl]ethenyl]cyclohexan-1-ol is sourced from PubChem (CID 143366157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).