(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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Related Compounds

2-cyclohepta-2,4,6-trien-1-yl-3-hydroxypropanal
CID 142179134
2-cyclohepta-2,4,6-trien-1-ylpropanal
CID 14182945
2-imidazolidin-2-ylbutanal
CID 173272147
(2S)-2-cyclohexylbutanal
CID 88959248
2-[4-[(E)-prop-1-enyl]cyclohexyl]butanal
CID 101297914
2,2-di(cyclopenta-2,4-dien-1-yl)-N-ethylethanamine
CID 160849656
2-(2-nitrocyclohexyl)butanal
CID 75048331
5-(4-cyclopenta-2,4-dien-1-ylhexa-1,5-dien-2-yl)cyclopenta-1,3-diene
CID 102041805
3-cyclohepta-2,4,6-trien-1-yl-2-dimethylphosphanylpropanoic acid
CID 134549069
5-(diazidomethyl)cyclopenta-1,3-diene
CID 175523156
1-[(1S,2Z,4Z,6Z,8R)-9-azabicyclo[6.1.0]nona-2,4,6-trien-9-yl]ethanone
CID 13012599
2-[(4-chlorophenyl)methyl]butanal;methylcyclopropane;2-methyl-1,2-dihydropyridine
CID 171538303

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).