benzaldehyde;1-phenylbut-3-en-1-ol;4,4,5,5-tetramethyl-2-prop-2-enyl-1,3,2-dioxaborolane

C26H35BO4 — CID 160630591

IUPACbenzaldehyde;1-phenylbut-3-en-1-ol;4,4,5,5-tetramethyl-2-prop-2-enyl-1,3,2-dioxaborolane
SMILESC=CCB1OC(C)(C)C(C)(C)O1.C=CCC(O)c1ccccc1.O=Cc1ccccc1
InChIInChI=1S/C10H12O.C9H17BO2.C7H6O/c1-2-6-10(11)9-7-4-3-5-8-9;1-6-7-10-11-8(2,3)9(4,5)12-10;8-6-7-4-2-1-3-5-7/h2-5,7-8,10-11H,1,6H2;6H,1,7H2,2-5H3;1-6H
InChIKeyRHWIUSYMIMCFIU-UHFFFAOYSA-N
MW422.37 g/mol
LogP6.06
Rot. Bonds6

About benzaldehyde;1-phenylbut-3-en-1-ol;4,4,5,5-tetramethyl-2-prop-2-enyl-1,3,2-dioxaborolane

benzaldehyde;1-phenylbut-3-en-1-ol;4,4,5,5-tetramethyl-2-prop-2-enyl-1,3,2-dioxaborolane (PubChem CID 160630591) has the molecular formula C26H35BO4 and a molecular weight of 422.37 g/mol. Its IUPAC name is benzaldehyde;1-phenylbut-3-en-1-ol;4,4,5,5-tetramethyl-2-prop-2-enyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Namebenzaldehyde;1-phenylbut-3-en-1-ol;4,4,5,5-tetramethyl-2-prop-2-enyl-1,3,2-dioxaborolane
PubChem CID160630591
Molecular FormulaC26H35BO4
Molecular Weight422.37 g/mol
Exact Mass422.26
IUPAC Namebenzaldehyde;1-phenylbut-3-en-1-ol;4,4,5,5-tetramethyl-2-prop-2-enyl-1,3,2-dioxaborolane
SMILESC=CCB1OC(C)(C)C(C)(C)O1.C=CCC(O)c1ccccc1.O=Cc1ccccc1
InChIInChI=1S/C10H12O.C9H17BO2.C7H6O/c1-2-6-10(11)9-7-4-3-5-8-9;1-6-7-10-11-8(2,3)9(4,5)12-10;8-6-7-4-2-1-3-5-7/h2-5,7-8,10-11H,1,6H2;6H,1,7H2,2-5H3;1-6H
InChIKeyRHWIUSYMIMCFIU-UHFFFAOYSA-N
XLogP6.06
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.37
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzaldehyde;1-phenylbut-3-en-1-ol;prop-2-enyl acetate
CID 161019757
4-(1-hydroxybut-3-enyl)benzaldehyde
CID 86200229
(3S)-3-hydroxy-3-phenylpropanal
CID 13061659
4-chlorobenzaldehyde;(1R)-1-(4-chlorophenyl)but-3-en-1-ol;prop-2-enyl acetate
CID 162264525
2-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol
CID 154713313
(2R,3S)-2-phenylhex-5-en-3-ol
CID 12633863
2-[(2S)-2-(2-chlorophenyl)pent-4-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 132553303
2-[(2Z)-2,3-dibenzylhepta-2,6-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 177485824
1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethanamine
CID 132919216
(1S)-1-(3-methylphenyl)but-3-en-1-ol
CID 15936639
benzaldehyde;ethane;methanol
CID 143448374
4-[hydroxy(phenyl)methyl]benzaldehyde
CID 11806006

Frequently Asked Questions

What is the IUPAC name of benzaldehyde;1-phenylbut-3-en-1-ol;4,4,5,5-tetramethyl-2-prop-2-enyl-1,3,2-dioxaborolane?
The IUPAC name of benzaldehyde;1-phenylbut-3-en-1-ol;4,4,5,5-tetramethyl-2-prop-2-enyl-1,3,2-dioxaborolane (CID 160630591) is benzaldehyde;1-phenylbut-3-en-1-ol;4,4,5,5-tetramethyl-2-prop-2-enyl-1,3,2-dioxaborolane.
What is the SMILES notation for benzaldehyde;1-phenylbut-3-en-1-ol;4,4,5,5-tetramethyl-2-prop-2-enyl-1,3,2-dioxaborolane?
The canonical SMILES for benzaldehyde;1-phenylbut-3-en-1-ol;4,4,5,5-tetramethyl-2-prop-2-enyl-1,3,2-dioxaborolane is C=CCB1OC(C)(C)C(C)(C)O1.C=CCC(O)c1ccccc1.O=Cc1ccccc1.
What is the InChIKey of benzaldehyde;1-phenylbut-3-en-1-ol;4,4,5,5-tetramethyl-2-prop-2-enyl-1,3,2-dioxaborolane?
The InChIKey is RHWIUSYMIMCFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O.C9H17BO2.C7H6O/c1-2-6-10(11)9-7-4-3-5-8-9;1-6-7-10-11-8(2,3)9(4,5)12-10;8-6-7-4-2-1-3-5-7/h2-5,7-8,10-11H,1,6H2;6H,1,7H2,2-5H3;1-6H.
What are the key properties of benzaldehyde;1-phenylbut-3-en-1-ol;4,4,5,5-tetramethyl-2-prop-2-enyl-1,3,2-dioxaborolane?
benzaldehyde;1-phenylbut-3-en-1-ol;4,4,5,5-tetramethyl-2-prop-2-enyl-1,3,2-dioxaborolane has a molecular weight of 422.37 g/mol, XLogP of 6.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzaldehyde;1-phenylbut-3-en-1-ol;4,4,5,5-tetramethyl-2-prop-2-enyl-1,3,2-dioxaborolane is sourced from PubChem (CID 160630591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).