1-[4-(cyclopropylmethoxy)-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol

C19H29BO4 — CID 142705774

IUPAC1-[4-(cyclopropylmethoxy)-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol
SMILESCc1cc(OCC2CC2)c(B2OC(C)(C)C(C)(C)O2)cc1C(C)O
InChIInChI=1S/C19H29BO4/c1-12-9-17(22-11-14-7-8-14)16(10-15(12)13(2)21)20-23-18(3,4)19(5,6)24-20/h9-10,13-14,21H,7-8,11H2,1-6H3
InChIKeyIEOQLFIQMHFCEH-UHFFFAOYSA-N
MW332.25 g/mol
LogP3.14
Rot. Bonds5

About 1-[4-(cyclopropylmethoxy)-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol

1-[4-(cyclopropylmethoxy)-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol (PubChem CID 142705774) has the molecular formula C19H29BO4 and a molecular weight of 332.25 g/mol. Its IUPAC name is 1-[4-(cyclopropylmethoxy)-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol.

Molecular Properties

Compound Name1-[4-(cyclopropylmethoxy)-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol
PubChem CID142705774
Molecular FormulaC19H29BO4
Molecular Weight332.25 g/mol
Exact Mass332.22
IUPAC Name1-[4-(cyclopropylmethoxy)-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol
SMILESCc1cc(OCC2CC2)c(B2OC(C)(C)C(C)(C)O2)cc1C(C)O
InChIInChI=1S/C19H29BO4/c1-12-9-17(22-11-14-7-8-14)16(10-15(12)13(2)21)20-23-18(3,4)19(5,6)24-20/h9-10,13-14,21H,7-8,11H2,1-6H3
InChIKeyIEOQLFIQMHFCEH-UHFFFAOYSA-N
XLogP3.14
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.25
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-[4-(cyclopropylmethoxy)-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol?
The IUPAC name of 1-[4-(cyclopropylmethoxy)-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol (CID 142705774) is 1-[4-(cyclopropylmethoxy)-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol.
What is the SMILES notation for 1-[4-(cyclopropylmethoxy)-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol?
The canonical SMILES for 1-[4-(cyclopropylmethoxy)-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol is Cc1cc(OCC2CC2)c(B2OC(C)(C)C(C)(C)O2)cc1C(C)O.
What is the InChIKey of 1-[4-(cyclopropylmethoxy)-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol?
The InChIKey is IEOQLFIQMHFCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BO4/c1-12-9-17(22-11-14-7-8-14)16(10-15(12)13(2)21)20-23-18(3,4)19(5,6)24-20/h9-10,13-14,21H,7-8,11H2,1-6H3.
What are the key properties of 1-[4-(cyclopropylmethoxy)-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol?
1-[4-(cyclopropylmethoxy)-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol has a molecular weight of 332.25 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclopropylmethoxy)-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol is sourced from PubChem (CID 142705774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).