3-cyclohepta-1,3,5,6-tetraen-1-yl-3-methylbutanal

C12H14O — CID 123756710

IUPAC3-cyclohepta-1,3,5,6-tetraen-1-yl-3-methylbutanal
SMILESCC(C)(CC=O)C1=CC=CC=C=C1
InChIInChI=1S/C12H14O/c1-12(2,9-10-13)11-7-5-3-4-6-8-11/h3-5,7-8,10H,9H2,1-2H3
InChIKeyFOXOGLMKYXJINL-UHFFFAOYSA-N
MW174.24 g/mol
LogP2.81
Rot. Bonds3

About 3-cyclohepta-1,3,5,6-tetraen-1-yl-3-methylbutanal

3-cyclohepta-1,3,5,6-tetraen-1-yl-3-methylbutanal (PubChem CID 123756710) has the molecular formula C12H14O and a molecular weight of 174.24 g/mol. Its IUPAC name is 3-cyclohepta-1,3,5,6-tetraen-1-yl-3-methylbutanal.

Molecular Properties

Compound Name3-cyclohepta-1,3,5,6-tetraen-1-yl-3-methylbutanal
PubChem CID123756710
Molecular FormulaC12H14O
Molecular Weight174.24 g/mol
Exact Mass174.10
IUPAC Name3-cyclohepta-1,3,5,6-tetraen-1-yl-3-methylbutanal
SMILESCC(C)(CC=O)C1=CC=CC=C=C1
InChIInChI=1S/C12H14O/c1-12(2,9-10-13)11-7-5-3-4-6-8-11/h3-5,7-8,10H,9H2,1-2H3
InChIKeyFOXOGLMKYXJINL-UHFFFAOYSA-N
XLogP2.81
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 52.81
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-cyclohepta-1,3,5,6-tetraen-1-yl-3-methylbutanal?
The IUPAC name of 3-cyclohepta-1,3,5,6-tetraen-1-yl-3-methylbutanal (CID 123756710) is 3-cyclohepta-1,3,5,6-tetraen-1-yl-3-methylbutanal.
What is the SMILES notation for 3-cyclohepta-1,3,5,6-tetraen-1-yl-3-methylbutanal?
The canonical SMILES for 3-cyclohepta-1,3,5,6-tetraen-1-yl-3-methylbutanal is CC(C)(CC=O)C1=CC=CC=C=C1.
What is the InChIKey of 3-cyclohepta-1,3,5,6-tetraen-1-yl-3-methylbutanal?
The InChIKey is FOXOGLMKYXJINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O/c1-12(2,9-10-13)11-7-5-3-4-6-8-11/h3-5,7-8,10H,9H2,1-2H3.
What are the key properties of 3-cyclohepta-1,3,5,6-tetraen-1-yl-3-methylbutanal?
3-cyclohepta-1,3,5,6-tetraen-1-yl-3-methylbutanal has a molecular weight of 174.24 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohepta-1,3,5,6-tetraen-1-yl-3-methylbutanal is sourced from PubChem (CID 123756710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).