2-butyl-2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]hexanal

C18H33BO3 — CID 132594455

IUPAC2-butyl-2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]hexanal
SMILESC=C(B1OC(C)(C)C(C)(C)O1)C(C=O)(CCCC)CCCC
InChIInChI=1S/C18H33BO3/c1-8-10-12-18(14-20,13-11-9-2)15(3)19-21-16(4,5)17(6,7)22-19/h14H,3,8-13H2,1-2,4-7H3
InChIKeyQDPKRBXKWDEYPH-UHFFFAOYSA-N
MW308.27 g/mol
LogP4.74
Rot. Bonds9

About 2-butyl-2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]hexanal

2-butyl-2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]hexanal (PubChem CID 132594455) has the molecular formula C18H33BO3 and a molecular weight of 308.27 g/mol. Its IUPAC name is 2-butyl-2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]hexanal.

Molecular Properties

Compound Name2-butyl-2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]hexanal
PubChem CID132594455
Molecular FormulaC18H33BO3
Molecular Weight308.27 g/mol
Exact Mass308.25
IUPAC Name2-butyl-2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]hexanal
SMILESC=C(B1OC(C)(C)C(C)(C)O1)C(C=O)(CCCC)CCCC
InChIInChI=1S/C18H33BO3/c1-8-10-12-18(14-20,13-11-9-2)15(3)19-21-16(4,5)17(6,7)22-19/h14H,3,8-13H2,1-2,4-7H3
InChIKeyQDPKRBXKWDEYPH-UHFFFAOYSA-N
XLogP4.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.27
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(Z)-1-bromo-5-methylideneundec-3-en-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 134979397
CID 59070082
CID 59070082
2,2-dibutylpropanedial
CID 15324202
ethane;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane
CID 144582849
4,4,5,5-tetramethyl-2-pent-2-en-3-yl-1,3,2-dioxaborolane
CID 76819365
[(Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-2-enyl] acetate
CID 102140931
(2R)-2-(1-phenylethenyl)-2-propyloctanal
CID 122215239
2-[(Z)-1-fluoropent-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164530123
4,4,5,5-tetramethyl-2-penta-1,3-dien-2-yl-1,3,2-dioxaborolane
CID 123806894
4,4,5,5-tetramethyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-1,3,2-dioxaborolane
CID 11748396
N-prop-2-enyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine;hydrochloride
CID 146155084
ethyl 2-ethenyl-2-ethylhexanoate
CID 12647087

Frequently Asked Questions

What is the IUPAC name of 2-butyl-2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]hexanal?
The IUPAC name of 2-butyl-2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]hexanal (CID 132594455) is 2-butyl-2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]hexanal.
What is the SMILES notation for 2-butyl-2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]hexanal?
The canonical SMILES for 2-butyl-2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]hexanal is C=C(B1OC(C)(C)C(C)(C)O1)C(C=O)(CCCC)CCCC.
What is the InChIKey of 2-butyl-2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]hexanal?
The InChIKey is QDPKRBXKWDEYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33BO3/c1-8-10-12-18(14-20,13-11-9-2)15(3)19-21-16(4,5)17(6,7)22-19/h14H,3,8-13H2,1-2,4-7H3.
What are the key properties of 2-butyl-2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]hexanal?
2-butyl-2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]hexanal has a molecular weight of 308.27 g/mol, XLogP of 4.74, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]hexanal is sourced from PubChem (CID 132594455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).