(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)boronic acid

C17H27BO3 — CID 22345469

IUPAC(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)boronic acid
SMILESCCCOc1cc2c(cc1B(O)O)C(C)(C)CCC2(C)C
InChIInChI=1S/C17H27BO3/c1-6-9-21-15-11-13-12(10-14(15)18(19)20)16(2,3)7-8-17(13,4)5/h10-11,19-20H,6-9H2,1-5H3
InChIKeyBRZGJRZTNHHXIF-UHFFFAOYSA-N
MW290.21 g/mol
LogP2.50
Rot. Bonds4

About (5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)boronic acid

(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)boronic acid (PubChem CID 22345469) has the molecular formula C17H27BO3 and a molecular weight of 290.21 g/mol. Its IUPAC name is (5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)boronic acid.

Molecular Properties

Compound Name(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)boronic acid
PubChem CID22345469
Molecular FormulaC17H27BO3
Molecular Weight290.21 g/mol
Exact Mass290.21
IUPAC Name(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)boronic acid
SMILESCCCOc1cc2c(cc1B(O)O)C(C)(C)CCC2(C)C
InChIInChI=1S/C17H27BO3/c1-6-9-21-15-11-13-12(10-14(15)18(19)20)16(2,3)7-8-17(13,4)5/h10-11,19-20H,6-9H2,1-5H3
InChIKeyBRZGJRZTNHHXIF-UHFFFAOYSA-N
XLogP2.50
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.21
LogP ≤ 52.50
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 (5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)boronic acid?
The IUPAC name of (5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)boronic acid (CID 22345469) is (5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)boronic acid.
What is the SMILES notation for (5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)boronic acid?
The canonical SMILES for (5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)boronic acid is CCCOc1cc2c(cc1B(O)O)C(C)(C)CCC2(C)C.
What is the InChIKey of (5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)boronic acid?
The InChIKey is BRZGJRZTNHHXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BO3/c1-6-9-21-15-11-13-12(10-14(15)18(19)20)16(2,3)7-8-17(13,4)5/h10-11,19-20H,6-9H2,1-5H3.
What are the key properties of (5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)boronic acid?
(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)boronic acid has a molecular weight of 290.21 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)boronic acid is sourced from PubChem (CID 22345469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).