5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopentene-1-carbaldehyde

C13H21BO3 — CID 175193436

IUPAC5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopentene-1-carbaldehyde
SMILESCC1CCC(B2OC(C)(C)C(C)(C)O2)=C1C=O
InChIInChI=1S/C13H21BO3/c1-9-6-7-11(10(9)8-15)14-16-12(2,3)13(4,5)17-14/h8-9H,6-7H2,1-5H3
InChIKeyRURDRMNKTLOGCH-UHFFFAOYSA-N
MW236.12 g/mol
LogP2.54
Rot. Bonds2

About 5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopentene-1-carbaldehyde

5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopentene-1-carbaldehyde (PubChem CID 175193436) has the molecular formula C13H21BO3 and a molecular weight of 236.12 g/mol. Its IUPAC name is 5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopentene-1-carbaldehyde.

Molecular Properties

Compound Name5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopentene-1-carbaldehyde
PubChem CID175193436
Molecular FormulaC13H21BO3
Molecular Weight236.12 g/mol
Exact Mass236.16
IUPAC Name5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopentene-1-carbaldehyde
SMILESCC1CCC(B2OC(C)(C)C(C)(C)O2)=C1C=O
InChIInChI=1S/C13H21BO3/c1-9-6-7-11(10(9)8-15)14-16-12(2,3)13(4,5)17-14/h8-9H,6-7H2,1-5H3
InChIKeyRURDRMNKTLOGCH-UHFFFAOYSA-N
XLogP2.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.12
LogP ≤ 52.54
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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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopentene-1-carbaldehyde?
The IUPAC name of 5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopentene-1-carbaldehyde (CID 175193436) is 5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopentene-1-carbaldehyde.
What is the SMILES notation for 5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopentene-1-carbaldehyde?
The canonical SMILES for 5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopentene-1-carbaldehyde is CC1CCC(B2OC(C)(C)C(C)(C)O2)=C1C=O.
What is the InChIKey of 5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopentene-1-carbaldehyde?
The InChIKey is RURDRMNKTLOGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BO3/c1-9-6-7-11(10(9)8-15)14-16-12(2,3)13(4,5)17-14/h8-9H,6-7H2,1-5H3.
What are the key properties of 5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopentene-1-carbaldehyde?
5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopentene-1-carbaldehyde has a molecular weight of 236.12 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopentene-1-carbaldehyde is sourced from PubChem (CID 175193436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).