(1R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-2-ene-1-carbaldehyde

C12H19BO3 — CID 176741842

IUPAC(1R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-2-ene-1-carbaldehyde
SMILESCC1(C)OB(C2=C[C@H](C=O)CC2)OC1(C)C
InChIInChI=1S/C12H19BO3/c1-11(2)12(3,4)16-13(15-11)10-6-5-9(7-10)8-14/h7-9H,5-6H2,1-4H3/t9-/m1/s1
InChIKeyQSUGEMQOKYTWDT-SECBINFHSA-N
MW222.09 g/mol
LogP2.15
Rot. Bonds2

About (1R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-2-ene-1-carbaldehyde

(1R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-2-ene-1-carbaldehyde (PubChem CID 176741842) has the molecular formula C12H19BO3 and a molecular weight of 222.09 g/mol. Its IUPAC name is (1R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-2-ene-1-carbaldehyde.

Molecular Properties

Compound Name(1R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-2-ene-1-carbaldehyde
PubChem CID176741842
Molecular FormulaC12H19BO3
Molecular Weight222.09 g/mol
Exact Mass222.14
IUPAC Name(1R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-2-ene-1-carbaldehyde
SMILESCC1(C)OB(C2=C[C@H](C=O)CC2)OC1(C)C
InChIInChI=1S/C12H19BO3/c1-11(2)12(3,4)16-13(15-11)10-6-5-9(7-10)8-14/h7-9H,5-6H2,1-4H3/t9-/m1/s1
InChIKeyQSUGEMQOKYTWDT-SECBINFHSA-N
XLogP2.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.09
LogP ≤ 52.15
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-[(3S)-3-methylcyclopenten-1-yl]-1,3,2-dioxaborolane
CID 164872405
CID 90049667
CID 90049667
4,4,5,5-tetramethyl-2-[(4S)-4-methylcyclohexen-1-yl]-1,3,2-dioxaborolane
CID 99773842
6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridine
CID 174240628
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-carboxylic acid
CID 99775026
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridine-6-carboxylic acid
CID 69116040
(1S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carbonitrile
CID 99771074
3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8λ6-thiabicyclo[3.2.1]oct-2-ene 8,8-dioxide
CID 171936694
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
5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopentene-1-carbaldehyde
CID 175193436

Frequently Asked Questions

What is the IUPAC name of (1R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-2-ene-1-carbaldehyde?
The IUPAC name of (1R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-2-ene-1-carbaldehyde (CID 176741842) is (1R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-2-ene-1-carbaldehyde.
What is the SMILES notation for (1R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-2-ene-1-carbaldehyde?
The canonical SMILES for (1R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-2-ene-1-carbaldehyde is CC1(C)OB(C2=C[C@H](C=O)CC2)OC1(C)C.
What is the InChIKey of (1R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-2-ene-1-carbaldehyde?
The InChIKey is QSUGEMQOKYTWDT-SECBINFHSA-N. The full InChI is InChI=1S/C12H19BO3/c1-11(2)12(3,4)16-13(15-11)10-6-5-9(7-10)8-14/h7-9H,5-6H2,1-4H3/t9-/m1/s1.
What are the key properties of (1R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-2-ene-1-carbaldehyde?
(1R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-2-ene-1-carbaldehyde has a molecular weight of 222.09 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-2-ene-1-carbaldehyde is sourced from PubChem (CID 176741842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).