(5S)-2,5,6,6-tetramethylcyclohexa-1,3-diene-1-carbaldehyde

C11H16O — CID 10997383

IUPAC(5S)-2,5,6,6-tetramethylcyclohexa-1,3-diene-1-carbaldehyde
SMILESCC1=C(C=O)C(C)(C)[C@@H](C)C=C1
InChIInChI=1S/C11H16O/c1-8-5-6-9(2)11(3,4)10(8)7-12/h5-7,9H,1-4H3/t9-/m0/s1
InChIKeyUQVUDZCZDLISBR-VIFPVBQESA-N
MW164.25 g/mol
LogP2.73
Rot. Bonds1

About (5S)-2,5,6,6-tetramethylcyclohexa-1,3-diene-1-carbaldehyde

(5S)-2,5,6,6-tetramethylcyclohexa-1,3-diene-1-carbaldehyde (PubChem CID 10997383) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is (5S)-2,5,6,6-tetramethylcyclohexa-1,3-diene-1-carbaldehyde.

Molecular Properties

Compound Name(5S)-2,5,6,6-tetramethylcyclohexa-1,3-diene-1-carbaldehyde
PubChem CID10997383
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Name(5S)-2,5,6,6-tetramethylcyclohexa-1,3-diene-1-carbaldehyde
SMILESCC1=C(C=O)C(C)(C)[C@@H](C)C=C1
InChIInChI=1S/C11H16O/c1-8-5-6-9(2)11(3,4)10(8)7-12/h5-7,9H,1-4H3/t9-/m0/s1
InChIKeyUQVUDZCZDLISBR-VIFPVBQESA-N
XLogP2.73
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 52.73
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 (5S)-2,5,6,6-tetramethylcyclohexa-1,3-diene-1-carbaldehyde?
The IUPAC name of (5S)-2,5,6,6-tetramethylcyclohexa-1,3-diene-1-carbaldehyde (CID 10997383) is (5S)-2,5,6,6-tetramethylcyclohexa-1,3-diene-1-carbaldehyde.
What is the SMILES notation for (5S)-2,5,6,6-tetramethylcyclohexa-1,3-diene-1-carbaldehyde?
The canonical SMILES for (5S)-2,5,6,6-tetramethylcyclohexa-1,3-diene-1-carbaldehyde is CC1=C(C=O)C(C)(C)[C@@H](C)C=C1.
What is the InChIKey of (5S)-2,5,6,6-tetramethylcyclohexa-1,3-diene-1-carbaldehyde?
The InChIKey is UQVUDZCZDLISBR-VIFPVBQESA-N. The full InChI is InChI=1S/C11H16O/c1-8-5-6-9(2)11(3,4)10(8)7-12/h5-7,9H,1-4H3/t9-/m0/s1.
What are the key properties of (5S)-2,5,6,6-tetramethylcyclohexa-1,3-diene-1-carbaldehyde?
(5S)-2,5,6,6-tetramethylcyclohexa-1,3-diene-1-carbaldehyde has a molecular weight of 164.25 g/mol, XLogP of 2.73, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2,5,6,6-tetramethylcyclohexa-1,3-diene-1-carbaldehyde is sourced from PubChem (CID 10997383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).