(4-pentylcyclohexa-2,4-dien-1-yl)boronic acid

C11H19BO2 — CID 134064083

IUPAC(4-pentylcyclohexa-2,4-dien-1-yl)boronic acid
SMILESCCCCCC1=CCC(B(O)O)C=C1
InChIInChI=1S/C11H19BO2/c1-2-3-4-5-10-6-8-11(9-7-10)12(13)14/h6-8,11,13-14H,2-5,9H2,1H3
InChIKeyALKZWKFFJZCAHW-UHFFFAOYSA-N
MW194.08 g/mol
LogP2.30
Rot. Bonds5

About (4-pentylcyclohexa-2,4-dien-1-yl)boronic acid

(4-pentylcyclohexa-2,4-dien-1-yl)boronic acid (PubChem CID 134064083) has the molecular formula C11H19BO2 and a molecular weight of 194.08 g/mol. Its IUPAC name is (4-pentylcyclohexa-2,4-dien-1-yl)boronic acid.

Molecular Properties

Compound Name(4-pentylcyclohexa-2,4-dien-1-yl)boronic acid
PubChem CID134064083
Molecular FormulaC11H19BO2
Molecular Weight194.08 g/mol
Exact Mass194.15
IUPAC Name(4-pentylcyclohexa-2,4-dien-1-yl)boronic acid
SMILESCCCCCC1=CCC(B(O)O)C=C1
InChIInChI=1S/C11H19BO2/c1-2-3-4-5-10-6-8-11(9-7-10)12(13)14/h6-8,11,13-14H,2-5,9H2,1H3
InChIKeyALKZWKFFJZCAHW-UHFFFAOYSA-N
XLogP2.30
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.08
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1E,3Z,5Z)-2-hexyl-4,7-dimethylcycloocta-1,3,5-triene
CID 143192924
1,5-difluoro-6-methyl-6-(4-octylcyclohexa-2,4-dien-1-yl)cyclohexa-1,3-diene
CID 67648693
2-heptadecylcyclopenta-1,3-diene
CID 91156945
2-(4-hexylcyclohexa-2,4-dien-1-yl)-5-(4-phenylphenyl)-1,3,4-oxadiazole
CID 154935418
1-(2,2-difluoroethyl)-4-(4-hexylcyclohexa-2,4-dien-1-yl)cyclohexane-1-carboxylic acid
CID 56628309
2-butyl-5-methylcyclopenta-1,3-diene;zirconium
CID 174290613
2-butyl-5-methylcyclopenta-1,3-diene;hafnium
CID 174884437
(4-fluorophenyl) 2,6-difluoro-4-(4-heptylcyclohexa-2,4-dien-1-yl)benzoate
CID 54444939
chloro-dimethyl-(3-octylcyclopenta-2,4-dien-1-yl)silane
CID 141235544
1-methyl-3-octadecyl-1H-pyrrol-1-ium bromide
CID 135368716
2-butyl-5-methylcyclopenta-1,3-diene;difluorozirconium
CID 174700660
2-butyl-5-methylcyclopenta-1,3-diene;dichlorotitanium
CID 174487779

Frequently Asked Questions

What is the IUPAC name of (4-pentylcyclohexa-2,4-dien-1-yl)boronic acid?
The IUPAC name of (4-pentylcyclohexa-2,4-dien-1-yl)boronic acid (CID 134064083) is (4-pentylcyclohexa-2,4-dien-1-yl)boronic acid.
What is the SMILES notation for (4-pentylcyclohexa-2,4-dien-1-yl)boronic acid?
The canonical SMILES for (4-pentylcyclohexa-2,4-dien-1-yl)boronic acid is CCCCCC1=CCC(B(O)O)C=C1.
What is the InChIKey of (4-pentylcyclohexa-2,4-dien-1-yl)boronic acid?
The InChIKey is ALKZWKFFJZCAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BO2/c1-2-3-4-5-10-6-8-11(9-7-10)12(13)14/h6-8,11,13-14H,2-5,9H2,1H3.
What are the key properties of (4-pentylcyclohexa-2,4-dien-1-yl)boronic acid?
(4-pentylcyclohexa-2,4-dien-1-yl)boronic acid has a molecular weight of 194.08 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pentylcyclohexa-2,4-dien-1-yl)boronic acid is sourced from PubChem (CID 134064083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).