CID 90049667

C13H21B2O3 — CID 90049667

IUPAC—
SMILESCC1(C)OB(C2=CCC([B]C=O)CC2)OC1(C)C
InChIInChI=1S/C13H21B2O3/c1-12(2)13(3,4)18-15(17-12)11-7-5-10(6-8-11)14-9-16/h7,9-10H,5-6,8H2,1-4H3
InChIKeyJCXFFPSXZQRINQ-UHFFFAOYSA-N
MW246.93 g/mol
LogP2.41
Rot. Bonds3

About CID 90049667

CID 90049667 (PubChem CID 90049667) has the molecular formula C13H21B2O3 and a molecular weight of 246.93 g/mol.

Molecular Properties

Compound NameCID 90049667
PubChem CID90049667
Molecular FormulaC13H21B2O3
Molecular Weight246.93 g/mol
Exact Mass247.17
IUPAC Name—
SMILESCC1(C)OB(C2=CCC([B]C=O)CC2)OC1(C)C
InChIInChI=1S/C13H21B2O3/c1-12(2)13(3,4)18-15(17-12)11-7-5-10(6-8-11)14-9-16/h7,9-10H,5-6,8H2,1-4H3
InChIKeyJCXFFPSXZQRINQ-UHFFFAOYSA-N
XLogP2.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.93
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,4,5,5-tetramethyl-2-[(4S)-4-methylcyclohexen-1-yl]-1,3,2-dioxaborolane
CID 99773842
(1S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylic acid
CID 99775026
2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]acetic acid
CID 68726848
(1S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carbonitrile
CID 99771074
(1R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-2-ene-1-carbaldehyde
CID 176741842
4,4,5,5-tetramethyl-2-(4-propylcyclohexen-1-yl)-1,3,2-dioxaborolane
CID 56737715
3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]butan-2-one
CID 159161788
4,4,5,5-tetramethyl-2-[4-[4-(2-methylpropyl)cyclohexyl]cyclohexen-1-yl]-1,3,2-dioxaborolane
CID 140748247
3-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]propanenitrile
CID 168841918
[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl] butanoate
CID 175145575
4,4,5,5-tetramethyl-2-[(3S)-3-methylcyclopenten-1-yl]-1,3,2-dioxaborolane
CID 164872405
[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl] benzoate
CID 74789494

Frequently Asked Questions

What is the IUPAC name of CID 90049667?
The IUPAC name of CID 90049667 (CID 90049667) is not available.
What is the SMILES notation for CID 90049667?
The canonical SMILES for CID 90049667 is CC1(C)OB(C2=CCC([B]C=O)CC2)OC1(C)C.
What is the InChIKey of CID 90049667?
The InChIKey is JCXFFPSXZQRINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21B2O3/c1-12(2)13(3,4)18-15(17-12)11-7-5-10(6-8-11)14-9-16/h7,9-10H,5-6,8H2,1-4H3.
What are the key properties of CID 90049667?
CID 90049667 has a molecular weight of 246.93 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90049667 is sourced from PubChem (CID 90049667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).