1-[(2S)-butan-2-yl]-5-(cyclohexylmethyl)pyrrole-2-carbaldehyde

C16H25NO — CID 100792790

IUPAC1-[(2S)-butan-2-yl]-5-(cyclohexylmethyl)pyrrole-2-carbaldehyde
SMILESCC[C@H](C)n1c(C=O)ccc1CC1CCCCC1
InChIInChI=1S/C16H25NO/c1-3-13(2)17-15(9-10-16(17)12-18)11-14-7-5-4-6-8-14/h9-10,12-14H,3-8,11H2,1-2H3/t13-/m0/s1
InChIKeyHBYNOQCZCNNBNT-ZDUSSCGKSA-N
MW247.38 g/mol
LogP4.39
Rot. Bonds5

About 1-[(2S)-butan-2-yl]-5-(cyclohexylmethyl)pyrrole-2-carbaldehyde

1-[(2S)-butan-2-yl]-5-(cyclohexylmethyl)pyrrole-2-carbaldehyde (PubChem CID 100792790) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is 1-[(2S)-butan-2-yl]-5-(cyclohexylmethyl)pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name1-[(2S)-butan-2-yl]-5-(cyclohexylmethyl)pyrrole-2-carbaldehyde
PubChem CID100792790
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name1-[(2S)-butan-2-yl]-5-(cyclohexylmethyl)pyrrole-2-carbaldehyde
SMILESCC[C@H](C)n1c(C=O)ccc1CC1CCCCC1
InChIInChI=1S/C16H25NO/c1-3-13(2)17-15(9-10-16(17)12-18)11-14-7-5-4-6-8-14/h9-10,12-14H,3-8,11H2,1-2H3/t13-/m0/s1
InChIKeyHBYNOQCZCNNBNT-ZDUSSCGKSA-N
XLogP4.39
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-butan-2-yl]-5-(cyclohexylmethyl)pyrrole-2-carbaldehyde?
The IUPAC name of 1-[(2S)-butan-2-yl]-5-(cyclohexylmethyl)pyrrole-2-carbaldehyde (CID 100792790) is 1-[(2S)-butan-2-yl]-5-(cyclohexylmethyl)pyrrole-2-carbaldehyde.
What is the SMILES notation for 1-[(2S)-butan-2-yl]-5-(cyclohexylmethyl)pyrrole-2-carbaldehyde?
The canonical SMILES for 1-[(2S)-butan-2-yl]-5-(cyclohexylmethyl)pyrrole-2-carbaldehyde is CC[C@H](C)n1c(C=O)ccc1CC1CCCCC1.
What is the InChIKey of 1-[(2S)-butan-2-yl]-5-(cyclohexylmethyl)pyrrole-2-carbaldehyde?
The InChIKey is HBYNOQCZCNNBNT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H25NO/c1-3-13(2)17-15(9-10-16(17)12-18)11-14-7-5-4-6-8-14/h9-10,12-14H,3-8,11H2,1-2H3/t13-/m0/s1.
What are the key properties of 1-[(2S)-butan-2-yl]-5-(cyclohexylmethyl)pyrrole-2-carbaldehyde?
1-[(2S)-butan-2-yl]-5-(cyclohexylmethyl)pyrrole-2-carbaldehyde has a molecular weight of 247.38 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-butan-2-yl]-5-(cyclohexylmethyl)pyrrole-2-carbaldehyde is sourced from PubChem (CID 100792790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).