(2S)-2-cyclohepta-2,4,6-trien-1-ylbutanal

C11H14O — CID 131069095

IUPAC(2S)-2-cyclohepta-2,4,6-trien-1-ylbutanal
SMILESCC[C@H](C=O)C1C=CC=CC=C1
InChIInChI=1S/C11H14O/c1-2-10(9-12)11-7-5-3-4-6-8-11/h3-11H,2H2,1H3/t10-/m1/s1
InChIKeyQSTZPHQCHBJKGU-SNVBAGLBSA-N
MW162.23 g/mol
LogP2.51
Rot. Bonds3

About (2S)-2-cyclohepta-2,4,6-trien-1-ylbutanal

(2S)-2-cyclohepta-2,4,6-trien-1-ylbutanal (PubChem CID 131069095) has the molecular formula C11H14O and a molecular weight of 162.23 g/mol. Its IUPAC name is (2S)-2-cyclohepta-2,4,6-trien-1-ylbutanal.

Molecular Properties

Compound Name(2S)-2-cyclohepta-2,4,6-trien-1-ylbutanal
PubChem CID131069095
Molecular FormulaC11H14O
Molecular Weight162.23 g/mol
Exact Mass162.10
IUPAC Name(2S)-2-cyclohepta-2,4,6-trien-1-ylbutanal
SMILESCC[C@H](C=O)C1C=CC=CC=C1
InChIInChI=1S/C11H14O/c1-2-10(9-12)11-7-5-3-4-6-8-11/h3-11H,2H2,1H3/t10-/m1/s1
InChIKeyQSTZPHQCHBJKGU-SNVBAGLBSA-N
XLogP2.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.23
LogP ≤ 52.51
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 (2S)-2-cyclohepta-2,4,6-trien-1-ylbutanal?
The IUPAC name of (2S)-2-cyclohepta-2,4,6-trien-1-ylbutanal (CID 131069095) is (2S)-2-cyclohepta-2,4,6-trien-1-ylbutanal.
What is the SMILES notation for (2S)-2-cyclohepta-2,4,6-trien-1-ylbutanal?
The canonical SMILES for (2S)-2-cyclohepta-2,4,6-trien-1-ylbutanal is CC[C@H](C=O)C1C=CC=CC=C1.
What is the InChIKey of (2S)-2-cyclohepta-2,4,6-trien-1-ylbutanal?
The InChIKey is QSTZPHQCHBJKGU-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H14O/c1-2-10(9-12)11-7-5-3-4-6-8-11/h3-11H,2H2,1H3/t10-/m1/s1.
What are the key properties of (2S)-2-cyclohepta-2,4,6-trien-1-ylbutanal?
(2S)-2-cyclohepta-2,4,6-trien-1-ylbutanal has a molecular weight of 162.23 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclohepta-2,4,6-trien-1-ylbutanal is sourced from PubChem (CID 131069095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).