3-(4-butan-2-ylphenyl)cyclopentane-1-carbaldehyde

C16H22O — CID 173403845

IUPAC3-(4-butan-2-ylphenyl)cyclopentane-1-carbaldehyde
SMILESCCC(C)c1ccc(C2CCC(C=O)C2)cc1
InChIInChI=1S/C16H22O/c1-3-12(2)14-6-8-15(9-7-14)16-5-4-13(10-16)11-17/h6-9,11-13,16H,3-5,10H2,1-2H3
InChIKeyPBIHAOIYAGMGQT-UHFFFAOYSA-N
MW230.35 g/mol
LogP4.28
Rot. Bonds4

About 3-(4-butan-2-ylphenyl)cyclopentane-1-carbaldehyde

3-(4-butan-2-ylphenyl)cyclopentane-1-carbaldehyde (PubChem CID 173403845) has the molecular formula C16H22O and a molecular weight of 230.35 g/mol. Its IUPAC name is 3-(4-butan-2-ylphenyl)cyclopentane-1-carbaldehyde.

Molecular Properties

Compound Name3-(4-butan-2-ylphenyl)cyclopentane-1-carbaldehyde
PubChem CID173403845
Molecular FormulaC16H22O
Molecular Weight230.35 g/mol
Exact Mass230.17
IUPAC Name3-(4-butan-2-ylphenyl)cyclopentane-1-carbaldehyde
SMILESCCC(C)c1ccc(C2CCC(C=O)C2)cc1
InChIInChI=1S/C16H22O/c1-3-12(2)14-6-8-15(9-7-14)16-5-4-13(10-16)11-17/h6-9,11-13,16H,3-5,10H2,1-2H3
InChIKeyPBIHAOIYAGMGQT-UHFFFAOYSA-N
XLogP4.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-butan-2-ylphenyl)cyclopentane-1-carbaldehyde?
The IUPAC name of 3-(4-butan-2-ylphenyl)cyclopentane-1-carbaldehyde (CID 173403845) is 3-(4-butan-2-ylphenyl)cyclopentane-1-carbaldehyde.
What is the SMILES notation for 3-(4-butan-2-ylphenyl)cyclopentane-1-carbaldehyde?
The canonical SMILES for 3-(4-butan-2-ylphenyl)cyclopentane-1-carbaldehyde is CCC(C)c1ccc(C2CCC(C=O)C2)cc1.
What is the InChIKey of 3-(4-butan-2-ylphenyl)cyclopentane-1-carbaldehyde?
The InChIKey is PBIHAOIYAGMGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O/c1-3-12(2)14-6-8-15(9-7-14)16-5-4-13(10-16)11-17/h6-9,11-13,16H,3-5,10H2,1-2H3.
What are the key properties of 3-(4-butan-2-ylphenyl)cyclopentane-1-carbaldehyde?
3-(4-butan-2-ylphenyl)cyclopentane-1-carbaldehyde has a molecular weight of 230.35 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butan-2-ylphenyl)cyclopentane-1-carbaldehyde is sourced from PubChem (CID 173403845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).