(2S)-2-(5,6-dimethylcyclohexa-2,4-dien-1-yl)oxypropanal

C11H16O2 — CID 88943927

IUPAC(2S)-2-(5,6-dimethylcyclohexa-2,4-dien-1-yl)oxypropanal
SMILESCC1=CC=CC(O[C@@H](C)C=O)C1C
InChIInChI=1S/C11H16O2/c1-8-5-4-6-11(10(8)3)13-9(2)7-12/h4-7,9-11H,1-3H3/t9-,10?,11?/m0/s1
InChIKeySQURETZTKISYQB-WHXUTIOJSA-N
MW180.25 g/mol
LogP2.11
Rot. Bonds3

About (2S)-2-(5,6-dimethylcyclohexa-2,4-dien-1-yl)oxypropanal

(2S)-2-(5,6-dimethylcyclohexa-2,4-dien-1-yl)oxypropanal (PubChem CID 88943927) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is (2S)-2-(5,6-dimethylcyclohexa-2,4-dien-1-yl)oxypropanal.

Molecular Properties

Compound Name(2S)-2-(5,6-dimethylcyclohexa-2,4-dien-1-yl)oxypropanal
PubChem CID88943927
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name(2S)-2-(5,6-dimethylcyclohexa-2,4-dien-1-yl)oxypropanal
SMILESCC1=CC=CC(O[C@@H](C)C=O)C1C
InChIInChI=1S/C11H16O2/c1-8-5-4-6-11(10(8)3)13-9(2)7-12/h4-7,9-11H,1-3H3/t9-,10?,11?/m0/s1
InChIKeySQURETZTKISYQB-WHXUTIOJSA-N
XLogP2.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(5,6-dimethylcyclohexa-2,4-dien-1-yl)oxypropanal?
The IUPAC name of (2S)-2-(5,6-dimethylcyclohexa-2,4-dien-1-yl)oxypropanal (CID 88943927) is (2S)-2-(5,6-dimethylcyclohexa-2,4-dien-1-yl)oxypropanal.
What is the SMILES notation for (2S)-2-(5,6-dimethylcyclohexa-2,4-dien-1-yl)oxypropanal?
The canonical SMILES for (2S)-2-(5,6-dimethylcyclohexa-2,4-dien-1-yl)oxypropanal is CC1=CC=CC(O[C@@H](C)C=O)C1C.
What is the InChIKey of (2S)-2-(5,6-dimethylcyclohexa-2,4-dien-1-yl)oxypropanal?
The InChIKey is SQURETZTKISYQB-WHXUTIOJSA-N. The full InChI is InChI=1S/C11H16O2/c1-8-5-4-6-11(10(8)3)13-9(2)7-12/h4-7,9-11H,1-3H3/t9-,10?,11?/m0/s1.
What are the key properties of (2S)-2-(5,6-dimethylcyclohexa-2,4-dien-1-yl)oxypropanal?
(2S)-2-(5,6-dimethylcyclohexa-2,4-dien-1-yl)oxypropanal has a molecular weight of 180.25 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(5,6-dimethylcyclohexa-2,4-dien-1-yl)oxypropanal is sourced from PubChem (CID 88943927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).