4-ethyl-4,5,5-trimethyl-2-(4-methylidenecyclohexa-1,5-dien-1-yl)-1,3,2-dioxaborolane

C14H21BO2 — CID 151417335

IUPAC4-ethyl-4,5,5-trimethyl-2-(4-methylidenecyclohexa-1,5-dien-1-yl)-1,3,2-dioxaborolane
SMILESC=C1C=CC(B2OC(C)(C)C(C)(CC)O2)=CC1
InChIInChI=1S/C14H21BO2/c1-6-14(5)13(3,4)16-15(17-14)12-9-7-11(2)8-10-12/h7,9-10H,2,6,8H2,1,3-5H3
InChIKeyOZUJUMXWPIENSI-UHFFFAOYSA-N
MW232.13 g/mol
LogP3.45
Rot. Bonds2

About 4-ethyl-4,5,5-trimethyl-2-(4-methylidenecyclohexa-1,5-dien-1-yl)-1,3,2-dioxaborolane

4-ethyl-4,5,5-trimethyl-2-(4-methylidenecyclohexa-1,5-dien-1-yl)-1,3,2-dioxaborolane (PubChem CID 151417335) has the molecular formula C14H21BO2 and a molecular weight of 232.13 g/mol. Its IUPAC name is 4-ethyl-4,5,5-trimethyl-2-(4-methylidenecyclohexa-1,5-dien-1-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4-ethyl-4,5,5-trimethyl-2-(4-methylidenecyclohexa-1,5-dien-1-yl)-1,3,2-dioxaborolane
PubChem CID151417335
Molecular FormulaC14H21BO2
Molecular Weight232.13 g/mol
Exact Mass232.16
IUPAC Name4-ethyl-4,5,5-trimethyl-2-(4-methylidenecyclohexa-1,5-dien-1-yl)-1,3,2-dioxaborolane
SMILESC=C1C=CC(B2OC(C)(C)C(C)(CC)O2)=CC1
InChIInChI=1S/C14H21BO2/c1-6-14(5)13(3,4)16-15(17-14)12-9-7-11(2)8-10-12/h7,9-10H,2,6,8H2,1,3-5H3
InChIKeyOZUJUMXWPIENSI-UHFFFAOYSA-N
XLogP3.45
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.13
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(cyclohexen-1-yl)-4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolane
CID 89442592
4-ethyl-4,5,5-trimethyl-2-thiophen-2-yl-1,3,2-dioxaborolane
CID 144686550
2-[4-(difluoromethyl)phenyl]-4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolane
CID 163932878
1-ethyl-4-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 164531176
1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-ol
CID 150464617
4-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1-propan-2-ylpyrazole
CID 174032713
4-ethyl-4,5,5-trimethyl-2-[4-(1,1,1-trifluoropropan-2-yl)phenyl]-1,3,2-dioxaborolane
CID 162685531
2-(1,2-dihydrophosphinin-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 90048473
4-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1-(2-methoxyethyl)pyrazole
CID 146695577
4-ethyl-2-(3-hexylthiophen-2-yl)-4,5,5-trimethyl-1,3,2-dioxaborolane
CID 143982261
2-[5,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopenta-1,3-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 102497694
2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-azepine
CID 156736954

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-4,5,5-trimethyl-2-(4-methylidenecyclohexa-1,5-dien-1-yl)-1,3,2-dioxaborolane?
The IUPAC name of 4-ethyl-4,5,5-trimethyl-2-(4-methylidenecyclohexa-1,5-dien-1-yl)-1,3,2-dioxaborolane (CID 151417335) is 4-ethyl-4,5,5-trimethyl-2-(4-methylidenecyclohexa-1,5-dien-1-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for 4-ethyl-4,5,5-trimethyl-2-(4-methylidenecyclohexa-1,5-dien-1-yl)-1,3,2-dioxaborolane?
The canonical SMILES for 4-ethyl-4,5,5-trimethyl-2-(4-methylidenecyclohexa-1,5-dien-1-yl)-1,3,2-dioxaborolane is C=C1C=CC(B2OC(C)(C)C(C)(CC)O2)=CC1.
What is the InChIKey of 4-ethyl-4,5,5-trimethyl-2-(4-methylidenecyclohexa-1,5-dien-1-yl)-1,3,2-dioxaborolane?
The InChIKey is OZUJUMXWPIENSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BO2/c1-6-14(5)13(3,4)16-15(17-14)12-9-7-11(2)8-10-12/h7,9-10H,2,6,8H2,1,3-5H3.
What are the key properties of 4-ethyl-4,5,5-trimethyl-2-(4-methylidenecyclohexa-1,5-dien-1-yl)-1,3,2-dioxaborolane?
4-ethyl-4,5,5-trimethyl-2-(4-methylidenecyclohexa-1,5-dien-1-yl)-1,3,2-dioxaborolane has a molecular weight of 232.13 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-4,5,5-trimethyl-2-(4-methylidenecyclohexa-1,5-dien-1-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 151417335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).