4,4,5,5-tetramethyl-2-[(E)-4-phenylmethoxypent-1-enyl]-1,3,2-dioxaborolane

C18H27BO3 — CID 102178765

IUPAC4,4,5,5-tetramethyl-2-[(E)-4-phenylmethoxypent-1-enyl]-1,3,2-dioxaborolane
SMILESCC(C/C=C/B1OC(C)(C)C(C)(C)O1)OCc1ccccc1
InChIInChI=1S/C18H27BO3/c1-15(20-14-16-11-7-6-8-12-16)10-9-13-19-21-17(2,3)18(4,5)22-19/h6-9,11-13,15H,10,14H2,1-5H3/b13-9+
InChIKeyCHWSMKAZWCCKKT-UKTHLTGXSA-N
MW302.22 g/mol
LogP4.17
Rot. Bonds6

About 4,4,5,5-tetramethyl-2-[(E)-4-phenylmethoxypent-1-enyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[(E)-4-phenylmethoxypent-1-enyl]-1,3,2-dioxaborolane (PubChem CID 102178765) has the molecular formula C18H27BO3 and a molecular weight of 302.22 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[(E)-4-phenylmethoxypent-1-enyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[(E)-4-phenylmethoxypent-1-enyl]-1,3,2-dioxaborolane
PubChem CID102178765
Molecular FormulaC18H27BO3
Molecular Weight302.22 g/mol
Exact Mass302.21
IUPAC Name4,4,5,5-tetramethyl-2-[(E)-4-phenylmethoxypent-1-enyl]-1,3,2-dioxaborolane
SMILESCC(C/C=C/B1OC(C)(C)C(C)(C)O1)OCc1ccccc1
InChIInChI=1S/C18H27BO3/c1-15(20-14-16-11-7-6-8-12-16)10-9-13-19-21-17(2,3)18(4,5)22-19/h6-9,11-13,15H,10,14H2,1-5H3/b13-9+
InChIKeyCHWSMKAZWCCKKT-UKTHLTGXSA-N
XLogP4.17
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.22
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4,4,5,5-tetramethyl-2-[(E)-4-phenylmethoxypent-1-enyl]-1,3,2-dioxaborolane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-N-benzyl-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 102294588
methanol;3-phenylmethoxybutanal
CID 170758415
4,4,5,5-tetramethyl-2-[(1E,3E)-6-phenylhexa-1,3-dienyl]-1,3,2-dioxaborolane
CID 12023376
N-methyl-2-phenylmethoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethanamine
CID 174355745
butan-2-yloxymethylbenzene;ethane
CID 161043537
N-[(E)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]aniline
CID 135053485
4-methoxy-6-[(E,3S)-2-methyl-3-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-en-2-yl]pyran-2-one
CID 11080684
(2S,4S)-2-methyl-4-phenylmethoxypentanal
CID 10632107
4,4,5,5-tetramethyl-2-[(Z)-2-methyl-3-phenylprop-1-enyl]-1,3,2-dioxaborolane
CID 102483613
(2R,5R)-5-phenylmethoxyhexan-2-ol
CID 13411955
4-methyl-1-[(1R)-1-phenylmethoxyethyl]-2,6,7-trioxa-1-boranuidabicyclo[2.2.2]octane
CID 10611547
[(2R,4R)-4-phenylmethoxypentan-2-yl]sulfanylbenzene
CID 10589314

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[(E)-4-phenylmethoxypent-1-enyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[(E)-4-phenylmethoxypent-1-enyl]-1,3,2-dioxaborolane (CID 102178765) is 4,4,5,5-tetramethyl-2-[(E)-4-phenylmethoxypent-1-enyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[(E)-4-phenylmethoxypent-1-enyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[(E)-4-phenylmethoxypent-1-enyl]-1,3,2-dioxaborolane is CC(C/C=C/B1OC(C)(C)C(C)(C)O1)OCc1ccccc1.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[(E)-4-phenylmethoxypent-1-enyl]-1,3,2-dioxaborolane?
The InChIKey is CHWSMKAZWCCKKT-UKTHLTGXSA-N. The full InChI is InChI=1S/C18H27BO3/c1-15(20-14-16-11-7-6-8-12-16)10-9-13-19-21-17(2,3)18(4,5)22-19/h6-9,11-13,15H,10,14H2,1-5H3/b13-9+.
What are the key properties of 4,4,5,5-tetramethyl-2-[(E)-4-phenylmethoxypent-1-enyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[(E)-4-phenylmethoxypent-1-enyl]-1,3,2-dioxaborolane has a molecular weight of 302.22 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[(E)-4-phenylmethoxypent-1-enyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 102178765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).