[(6R)-2-ethyl-6-hydroxycyclohexa-1,3-dien-1-yl]boronic acid

C8H13BO3 — CID 149371853

IUPAC[(6R)-2-ethyl-6-hydroxycyclohexa-1,3-dien-1-yl]boronic acid
SMILESCCC1=C(B(O)O)[C@H](O)CC=C1
InChIInChI=1S/C8H13BO3/c1-2-6-4-3-5-7(10)8(6)9(11)12/h3-4,7,10-12H,2,5H2,1H3/t7-/m1/s1
InChIKeyYJYQTWQOMWOOIG-SSDOTTSWSA-N
MW168.00 g/mol
LogP0.03
Rot. Bonds2

About [(6R)-2-ethyl-6-hydroxycyclohexa-1,3-dien-1-yl]boronic acid

[(6R)-2-ethyl-6-hydroxycyclohexa-1,3-dien-1-yl]boronic acid (PubChem CID 149371853) has the molecular formula C8H13BO3 and a molecular weight of 168.00 g/mol. Its IUPAC name is [(6R)-2-ethyl-6-hydroxycyclohexa-1,3-dien-1-yl]boronic acid.

Molecular Properties

Compound Name[(6R)-2-ethyl-6-hydroxycyclohexa-1,3-dien-1-yl]boronic acid
PubChem CID149371853
Molecular FormulaC8H13BO3
Molecular Weight168.00 g/mol
Exact Mass168.10
IUPAC Name[(6R)-2-ethyl-6-hydroxycyclohexa-1,3-dien-1-yl]boronic acid
SMILESCCC1=C(B(O)O)[C@H](O)CC=C1
InChIInChI=1S/C8H13BO3/c1-2-6-4-3-5-7(10)8(6)9(11)12/h3-4,7,10-12H,2,5H2,1H3/t7-/m1/s1
InChIKeyYJYQTWQOMWOOIG-SSDOTTSWSA-N
XLogP0.03
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.00
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(6R)-1-tert-butyl-2-ethyl-6-methylcyclohexa-1,3-diene
CID 162785526
2-ethyl-1-fluorocyclohexa-1,3-diene
CID 19009785
2-(7-ethyl-1-nitroso-3a,4-dihydroindol-3-yl)ethanol
CID 175678969
CID 161173679
CID 161173679
2-ethyl-1-[(2-ethylcyclopenta-1,3-dien-1-yl)methyl]cyclopenta-1,3-diene
CID 19381548
5,6-diethyl-2H-telluropyran
CID 173390211
3-ethyl-4-fluorocyclohepta-1,3,5-triene
CID 123732021
6-chloro-2-ethylcyclohexa-1,3-diene
CID 70372426
4-ethyl-1,3-dimethylcyclohepta-1,3,5-triene
CID 123687137
(3R,4R)-3-butyl-4-hydroxy-4,5-dihydro-3H-2-benzofuran-1-one
CID 162933127
1-ethyl-2,6-difluorocyclohexa-1,3-diene
CID 91510667
(1S)-2-methyl-3-[(1Z)-3-methylbuta-1,3-dienyl]cyclohexa-2,4-dien-1-ol
CID 122666674

Frequently Asked Questions

What is the IUPAC name of [(6R)-2-ethyl-6-hydroxycyclohexa-1,3-dien-1-yl]boronic acid?
The IUPAC name of [(6R)-2-ethyl-6-hydroxycyclohexa-1,3-dien-1-yl]boronic acid (CID 149371853) is [(6R)-2-ethyl-6-hydroxycyclohexa-1,3-dien-1-yl]boronic acid.
What is the SMILES notation for [(6R)-2-ethyl-6-hydroxycyclohexa-1,3-dien-1-yl]boronic acid?
The canonical SMILES for [(6R)-2-ethyl-6-hydroxycyclohexa-1,3-dien-1-yl]boronic acid is CCC1=C(B(O)O)[C@H](O)CC=C1.
What is the InChIKey of [(6R)-2-ethyl-6-hydroxycyclohexa-1,3-dien-1-yl]boronic acid?
The InChIKey is YJYQTWQOMWOOIG-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H13BO3/c1-2-6-4-3-5-7(10)8(6)9(11)12/h3-4,7,10-12H,2,5H2,1H3/t7-/m1/s1.
What are the key properties of [(6R)-2-ethyl-6-hydroxycyclohexa-1,3-dien-1-yl]boronic acid?
[(6R)-2-ethyl-6-hydroxycyclohexa-1,3-dien-1-yl]boronic acid has a molecular weight of 168.00 g/mol, XLogP of 0.03, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R)-2-ethyl-6-hydroxycyclohexa-1,3-dien-1-yl]boronic acid is sourced from PubChem (CID 149371853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).