(3-cyclohexa-1,3-dien-1-yl-2-methoxyphenyl)boronic acid;ethane

C17H27BO3 — CID 144815761

IUPAC(3-cyclohexa-1,3-dien-1-yl-2-methoxyphenyl)boronic acid;ethane
SMILESCC.CC.COc1c(B(O)O)cccc1C1=CC=CCC1
InChIInChI=1S/C13H15BO3.2C2H6/c1-17-13-11(10-6-3-2-4-7-10)8-5-9-12(13)14(15)16;2*1-2/h2-3,5-6,8-9,15-16H,4,7H2,1H3;2*1-2H3
InChIKeyDZZRWTMADQEQMC-UHFFFAOYSA-N
MW290.21 g/mol
LogP3.16
Rot. Bonds3

About (3-cyclohexa-1,3-dien-1-yl-2-methoxyphenyl)boronic acid;ethane

(3-cyclohexa-1,3-dien-1-yl-2-methoxyphenyl)boronic acid;ethane (PubChem CID 144815761) has the molecular formula C17H27BO3 and a molecular weight of 290.21 g/mol. Its IUPAC name is (3-cyclohexa-1,3-dien-1-yl-2-methoxyphenyl)boronic acid;ethane.

Molecular Properties

Compound Name(3-cyclohexa-1,3-dien-1-yl-2-methoxyphenyl)boronic acid;ethane
PubChem CID144815761
Molecular FormulaC17H27BO3
Molecular Weight290.21 g/mol
Exact Mass290.21
IUPAC Name(3-cyclohexa-1,3-dien-1-yl-2-methoxyphenyl)boronic acid;ethane
SMILESCC.CC.COc1c(B(O)O)cccc1C1=CC=CCC1
InChIInChI=1S/C13H15BO3.2C2H6/c1-17-13-11(10-6-3-2-4-7-10)8-5-9-12(13)14(15)16;2*1-2/h2-3,5-6,8-9,15-16H,4,7H2,1H3;2*1-2H3
InChIKeyDZZRWTMADQEQMC-UHFFFAOYSA-N
XLogP3.16
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.21
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (3-cyclohexa-1,3-dien-1-yl-2-methoxyphenyl)boronic acid;ethane?
The IUPAC name of (3-cyclohexa-1,3-dien-1-yl-2-methoxyphenyl)boronic acid;ethane (CID 144815761) is (3-cyclohexa-1,3-dien-1-yl-2-methoxyphenyl)boronic acid;ethane.
What is the SMILES notation for (3-cyclohexa-1,3-dien-1-yl-2-methoxyphenyl)boronic acid;ethane?
The canonical SMILES for (3-cyclohexa-1,3-dien-1-yl-2-methoxyphenyl)boronic acid;ethane is CC.CC.COc1c(B(O)O)cccc1C1=CC=CCC1.
What is the InChIKey of (3-cyclohexa-1,3-dien-1-yl-2-methoxyphenyl)boronic acid;ethane?
The InChIKey is DZZRWTMADQEQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BO3.2C2H6/c1-17-13-11(10-6-3-2-4-7-10)8-5-9-12(13)14(15)16;2*1-2/h2-3,5-6,8-9,15-16H,4,7H2,1H3;2*1-2H3.
What are the key properties of (3-cyclohexa-1,3-dien-1-yl-2-methoxyphenyl)boronic acid;ethane?
(3-cyclohexa-1,3-dien-1-yl-2-methoxyphenyl)boronic acid;ethane has a molecular weight of 290.21 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyclohexa-1,3-dien-1-yl-2-methoxyphenyl)boronic acid;ethane is sourced from PubChem (CID 144815761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).