diethyl-[4-(methoxymethyl)hex-3-en-3-yl]borane

C12H25BO — CID 551430

IUPACdiethyl-[4-(methoxymethyl)hex-3-en-3-yl]borane
SMILESCCB(CC)C(CC)=C(CC)COC
InChIInChI=1S/C12H25BO/c1-6-11(10-14-5)12(7-2)13(8-3)9-4/h6-10H2,1-5H3
InChIKeyKGTVPYUDJZYEGR-UHFFFAOYSA-N
MW196.14 g/mol
LogP3.82
Rot. Bonds7

About diethyl-[4-(methoxymethyl)hex-3-en-3-yl]borane

diethyl-[4-(methoxymethyl)hex-3-en-3-yl]borane (PubChem CID 551430) has the molecular formula C12H25BO and a molecular weight of 196.14 g/mol. Its IUPAC name is diethyl-[4-(methoxymethyl)hex-3-en-3-yl]borane.

Molecular Properties

Compound Namediethyl-[4-(methoxymethyl)hex-3-en-3-yl]borane
PubChem CID551430
Molecular FormulaC12H25BO
Molecular Weight196.14 g/mol
Exact Mass196.20
IUPAC Namediethyl-[4-(methoxymethyl)hex-3-en-3-yl]borane
SMILESCCB(CC)C(CC)=C(CC)COC
InChIInChI=1S/C12H25BO/c1-6-11(10-14-5)12(7-2)13(8-3)9-4/h6-10H2,1-5H3
InChIKeyKGTVPYUDJZYEGR-UHFFFAOYSA-N
XLogP3.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.14
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl-[4-(methoxymethyl)hex-3-en-3-yl]borane?
The IUPAC name of diethyl-[4-(methoxymethyl)hex-3-en-3-yl]borane (CID 551430) is diethyl-[4-(methoxymethyl)hex-3-en-3-yl]borane.
What is the SMILES notation for diethyl-[4-(methoxymethyl)hex-3-en-3-yl]borane?
The canonical SMILES for diethyl-[4-(methoxymethyl)hex-3-en-3-yl]borane is CCB(CC)C(CC)=C(CC)COC.
What is the InChIKey of diethyl-[4-(methoxymethyl)hex-3-en-3-yl]borane?
The InChIKey is KGTVPYUDJZYEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25BO/c1-6-11(10-14-5)12(7-2)13(8-3)9-4/h6-10H2,1-5H3.
What are the key properties of diethyl-[4-(methoxymethyl)hex-3-en-3-yl]borane?
diethyl-[4-(methoxymethyl)hex-3-en-3-yl]borane has a molecular weight of 196.14 g/mol, XLogP of 3.82, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[4-(methoxymethyl)hex-3-en-3-yl]borane is sourced from PubChem (CID 551430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).