2-[(E)-3-(1-adamantyl)prop-2-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C19H31BO2 — CID 164673330

IUPAC2-[(E)-3-(1-adamantyl)prop-2-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C/C=C/C23CC4CC(CC(C4)C2)C3)OC1(C)C
InChIInChI=1S/C19H31BO2/c1-17(2)18(3,4)22-20(21-17)7-5-6-19-11-14-8-15(12-19)10-16(9-14)13-19/h5-6,14-16H,7-13H2,1-4H3/b6-5+
InChIKeyHQRVFAKVKVYCJV-AATRIKPKSA-N
MW302.27 g/mol
LogP4.85
Rot. Bonds3

About 2-[(E)-3-(1-adamantyl)prop-2-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[(E)-3-(1-adamantyl)prop-2-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 164673330) has the molecular formula C19H31BO2 and a molecular weight of 302.27 g/mol. Its IUPAC name is 2-[(E)-3-(1-adamantyl)prop-2-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[(E)-3-(1-adamantyl)prop-2-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID164673330
Molecular FormulaC19H31BO2
Molecular Weight302.27 g/mol
Exact Mass302.24
IUPAC Name2-[(E)-3-(1-adamantyl)prop-2-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C/C=C/C23CC4CC(CC(C4)C2)C3)OC1(C)C
InChIInChI=1S/C19H31BO2/c1-17(2)18(3,4)22-20(21-17)7-5-6-19-11-14-8-15(12-19)10-16(9-14)13-19/h5-6,14-16H,7-13H2,1-4H3/b6-5+
InChIKeyHQRVFAKVKVYCJV-AATRIKPKSA-N
XLogP4.85
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.27
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(2Z,5R)-5-cyclohexyl-5-methylhepta-2,6-dien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 146168145
2-[2-(1-Adamantyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171110325
4,4,5,5-Tetramethyl-2-{spiro[5.5]undec-2-en-3-yl}-1,3,2-dioxaborolane
CID 23141941
2-[4-(4,4-Dimethylcyclohexyl)cyclohex-1-en-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140748246
4,4,5,5-Tetramethyl-2-(1-tricyclo[3.3.1.13,7]dec-2-enyl)-1,3,2-dioxaborolane
CID 163978383
2-(1-Cyclohexylcyclohex-3-en-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 173621785
2-(2-Butyl-7-tert-butyl-3,5,6,7,8,8a-hexahydronaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 46702789
2-[2-(2-Adamantylidene)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 132520609
2-[(Adamantan-2-ylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 133621896
2-[3-(1-Adamantyl)-2-methylcyclopenta-1,4-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 158895926
2-[2-(Adamantan-2-yl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164643972
2-[1-(1-Adamantylmethyl)-3-methylidenecyclohexyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 177476081

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-(1-adamantyl)prop-2-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[(E)-3-(1-adamantyl)prop-2-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 164673330) is 2-[(E)-3-(1-adamantyl)prop-2-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[(E)-3-(1-adamantyl)prop-2-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[(E)-3-(1-adamantyl)prop-2-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(C/C=C/C23CC4CC(CC(C4)C2)C3)OC1(C)C.
What is the InChIKey of 2-[(E)-3-(1-adamantyl)prop-2-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is HQRVFAKVKVYCJV-AATRIKPKSA-N. The full InChI is InChI=1S/C19H31BO2/c1-17(2)18(3,4)22-20(21-17)7-5-6-19-11-14-8-15(12-19)10-16(9-14)13-19/h5-6,14-16H,7-13H2,1-4H3/b6-5+.
What are the key properties of 2-[(E)-3-(1-adamantyl)prop-2-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[(E)-3-(1-adamantyl)prop-2-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 302.27 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-(1-adamantyl)prop-2-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 164673330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).