4,4,5,5-tetramethyl-2-(3,7,7-trimethyl-5,6,8,8a-tetrahydro-1H-naphthalen-2-yl)-1,3,2-dioxaborolane

C19H31BO2 — CID 176893163

IUPAC4,4,5,5-tetramethyl-2-(3,7,7-trimethyl-5,6,8,8a-tetrahydro-1H-naphthalen-2-yl)-1,3,2-dioxaborolane
SMILESCC1=C(B2OC(C)(C)C(C)(C)O2)CC2CC(C)(C)CCC2=C1
InChIInChI=1S/C19H31BO2/c1-13-10-14-8-9-17(2,3)12-15(14)11-16(13)20-21-18(4,5)19(6,7)22-20/h10,15H,8-9,11-12H2,1-7H3
InChIKeyWWTQPHWBKCCSFE-UHFFFAOYSA-N
MW302.27 g/mol
LogP5.09
Rot. Bonds1

About 4,4,5,5-tetramethyl-2-(3,7,7-trimethyl-5,6,8,8a-tetrahydro-1H-naphthalen-2-yl)-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-(3,7,7-trimethyl-5,6,8,8a-tetrahydro-1H-naphthalen-2-yl)-1,3,2-dioxaborolane (PubChem CID 176893163) has the molecular formula C19H31BO2 and a molecular weight of 302.27 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-(3,7,7-trimethyl-5,6,8,8a-tetrahydro-1H-naphthalen-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-(3,7,7-trimethyl-5,6,8,8a-tetrahydro-1H-naphthalen-2-yl)-1,3,2-dioxaborolane
PubChem CID176893163
Molecular FormulaC19H31BO2
Molecular Weight302.27 g/mol
Exact Mass302.24
IUPAC Name4,4,5,5-tetramethyl-2-(3,7,7-trimethyl-5,6,8,8a-tetrahydro-1H-naphthalen-2-yl)-1,3,2-dioxaborolane
SMILESCC1=C(B2OC(C)(C)C(C)(C)O2)CC2CC(C)(C)CCC2=C1
InChIInChI=1S/C19H31BO2/c1-13-10-14-8-9-17(2,3)12-15(14)11-16(13)20-21-18(4,5)19(6,7)22-20/h10,15H,8-9,11-12H2,1-7H3
InChIKeyWWTQPHWBKCCSFE-UHFFFAOYSA-N
XLogP5.09
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.27
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4,4,5,5-tetramethyl-2-(3,7,7-trimethyl-5,6,8,8a-tetrahydro-1H-naphthalen-2-yl)-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-(3,7,7-trimethyl-5,6,8,8a-tetrahydro-1H-naphthalen-2-yl)-1,3,2-dioxaborolane (CID 176893163) is 4,4,5,5-tetramethyl-2-(3,7,7-trimethyl-5,6,8,8a-tetrahydro-1H-naphthalen-2-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-(3,7,7-trimethyl-5,6,8,8a-tetrahydro-1H-naphthalen-2-yl)-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-(3,7,7-trimethyl-5,6,8,8a-tetrahydro-1H-naphthalen-2-yl)-1,3,2-dioxaborolane is CC1=C(B2OC(C)(C)C(C)(C)O2)CC2CC(C)(C)CCC2=C1.
What is the InChIKey of 4,4,5,5-tetramethyl-2-(3,7,7-trimethyl-5,6,8,8a-tetrahydro-1H-naphthalen-2-yl)-1,3,2-dioxaborolane?
The InChIKey is WWTQPHWBKCCSFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31BO2/c1-13-10-14-8-9-17(2,3)12-15(14)11-16(13)20-21-18(4,5)19(6,7)22-20/h10,15H,8-9,11-12H2,1-7H3.
What are the key properties of 4,4,5,5-tetramethyl-2-(3,7,7-trimethyl-5,6,8,8a-tetrahydro-1H-naphthalen-2-yl)-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-(3,7,7-trimethyl-5,6,8,8a-tetrahydro-1H-naphthalen-2-yl)-1,3,2-dioxaborolane has a molecular weight of 302.27 g/mol, XLogP of 5.09, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-(3,7,7-trimethyl-5,6,8,8a-tetrahydro-1H-naphthalen-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 176893163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).