(1Z,5E,8E)-4,4,8-trimethyl-7-oxocycloundeca-1,5,8-triene-1-carbaldehyde

C15H20O2 — CID 155934100

IUPAC(1Z,5E,8E)-4,4,8-trimethyl-7-oxocycloundeca-1,5,8-triene-1-carbaldehyde
SMILESC/C1=C\CC/C(C=O)=C/CC(C)(C)/C=C/C1=O
InChIInChI=1S/C15H20O2/c1-12-5-4-6-13(11-16)7-9-15(2,3)10-8-14(12)17/h5,7-8,10-11H,4,6,9H2,1-3H3/b10-8+,12-5+,13-7-
InChIKeyXYKFPLAPLUKDMK-QIDRTHSXSA-N
MW232.32 g/mol
LogP3.39
Rot. Bonds1

About (1Z,5E,8E)-4,4,8-trimethyl-7-oxocycloundeca-1,5,8-triene-1-carbaldehyde

(1Z,5E,8E)-4,4,8-trimethyl-7-oxocycloundeca-1,5,8-triene-1-carbaldehyde (PubChem CID 155934100) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is (1Z,5E,8E)-4,4,8-trimethyl-7-oxocycloundeca-1,5,8-triene-1-carbaldehyde.

Molecular Properties

Compound Name(1Z,5E,8E)-4,4,8-trimethyl-7-oxocycloundeca-1,5,8-triene-1-carbaldehyde
PubChem CID155934100
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name(1Z,5E,8E)-4,4,8-trimethyl-7-oxocycloundeca-1,5,8-triene-1-carbaldehyde
SMILESC/C1=C\CC/C(C=O)=C/CC(C)(C)/C=C/C1=O
InChIInChI=1S/C15H20O2/c1-12-5-4-6-13(11-16)7-9-15(2,3)10-8-14(12)17/h5,7-8,10-11H,4,6,9H2,1-3H3/b10-8+,12-5+,13-7-
InChIKeyXYKFPLAPLUKDMK-QIDRTHSXSA-N
XLogP3.39
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1Z,5E,8E)-4,4,8-trimethyl-7-oxocycloundeca-1,5,8-triene-1-carbaldehyde with MolForge

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Related Compounds

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CID 150162727
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8-hydroxy-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one
CID 73238363
(2E,6E,8R,10E)-8-hydroxy-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one
CID 139584287
(3E,7E,11E)-5,5,8,12-tetramethyl-1-azacyclododeca-3,7,11-trien-2-one
CID 102526052
(4Z,7Z,10R)-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione
CID 38362320
(2E,6E)-10,11-dibromo-4,4,7,11-tetramethylcycloundeca-2,6-dien-1-one
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10,11-dibromo-4,4,7,11-tetramethylcycloundeca-2,6-dien-1-one
CID 85161429
2-bromo-5,5-dimethylcyclohexa-1,3-diene
CID 101127342
(1R,4E,7E,10S,11R)-10-hydroxy-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-dien-6-one
CID 15939725
(1Z,4Z,8E)-2,6,6,9-tetramethylcycloundeca-1,4,8-triene
CID 24798693
4-tert-butyl-4-methylcyclohexa-1,5-diene-1-carbaldehyde
CID 163363398

Frequently Asked Questions

What is the IUPAC name of (1Z,5E,8E)-4,4,8-trimethyl-7-oxocycloundeca-1,5,8-triene-1-carbaldehyde?
The IUPAC name of (1Z,5E,8E)-4,4,8-trimethyl-7-oxocycloundeca-1,5,8-triene-1-carbaldehyde (CID 155934100) is (1Z,5E,8E)-4,4,8-trimethyl-7-oxocycloundeca-1,5,8-triene-1-carbaldehyde.
What is the SMILES notation for (1Z,5E,8E)-4,4,8-trimethyl-7-oxocycloundeca-1,5,8-triene-1-carbaldehyde?
The canonical SMILES for (1Z,5E,8E)-4,4,8-trimethyl-7-oxocycloundeca-1,5,8-triene-1-carbaldehyde is C/C1=C\CC/C(C=O)=C/CC(C)(C)/C=C/C1=O.
What is the InChIKey of (1Z,5E,8E)-4,4,8-trimethyl-7-oxocycloundeca-1,5,8-triene-1-carbaldehyde?
The InChIKey is XYKFPLAPLUKDMK-QIDRTHSXSA-N. The full InChI is InChI=1S/C15H20O2/c1-12-5-4-6-13(11-16)7-9-15(2,3)10-8-14(12)17/h5,7-8,10-11H,4,6,9H2,1-3H3/b10-8+,12-5+,13-7-.
What are the key properties of (1Z,5E,8E)-4,4,8-trimethyl-7-oxocycloundeca-1,5,8-triene-1-carbaldehyde?
(1Z,5E,8E)-4,4,8-trimethyl-7-oxocycloundeca-1,5,8-triene-1-carbaldehyde has a molecular weight of 232.32 g/mol, XLogP of 3.39, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,5E,8E)-4,4,8-trimethyl-7-oxocycloundeca-1,5,8-triene-1-carbaldehyde is sourced from PubChem (CID 155934100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).