3-(1,3,5-trimethyl-6-oxocyclohexa-2,4-dien-1-yl)propanal

C12H16O2 — CID 13237588

IUPAC3-(1,3,5-trimethyl-6-oxocyclohexa-2,4-dien-1-yl)propanal
SMILESCC1=CC(C)(CCC=O)C(=O)C(C)=C1
InChIInChI=1S/C12H16O2/c1-9-7-10(2)11(14)12(3,8-9)5-4-6-13/h6-8H,4-5H2,1-3H3
InChIKeyUHYUQZNUXXQBHZ-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.45
Rot. Bonds3

About 3-(1,3,5-trimethyl-6-oxocyclohexa-2,4-dien-1-yl)propanal

3-(1,3,5-trimethyl-6-oxocyclohexa-2,4-dien-1-yl)propanal (PubChem CID 13237588) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 3-(1,3,5-trimethyl-6-oxocyclohexa-2,4-dien-1-yl)propanal.

Molecular Properties

Compound Name3-(1,3,5-trimethyl-6-oxocyclohexa-2,4-dien-1-yl)propanal
PubChem CID13237588
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name3-(1,3,5-trimethyl-6-oxocyclohexa-2,4-dien-1-yl)propanal
SMILESCC1=CC(C)(CCC=O)C(=O)C(C)=C1
InChIInChI=1S/C12H16O2/c1-9-7-10(2)11(14)12(3,8-9)5-4-6-13/h6-8H,4-5H2,1-3H3
InChIKeyUHYUQZNUXXQBHZ-UHFFFAOYSA-N
XLogP2.45
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-[(2Z)-3,7-dimethylocta-2,6-dienyl]-2,4,6-trimethylcyclohexa-2,4-dien-1-one
CID 177412963
3-[(1S)-1-methyl-6-oxocyclohexa-2,4-dien-1-yl]propanal
CID 102426540
(6R)-6-[(2S)-but-3-yn-2-yl]-2,4,6-trimethylcyclohexa-2,4-dien-1-one
CID 134885642
(6R)-6-[(2R)-but-3-yn-2-yl]-2,4,6-trimethylcyclohexa-2,4-dien-1-one
CID 134885629
3-[(2R)-4-ethyl-2-methyl-5-oxofuran-2-yl]propanal
CID 11105988
(6R)-4-(hydroxymethyl)-2,6-dimethyl-6-(2-oxopropyl)cyclohexa-2,4-dien-1-one
CID 102426542
(6S)-4-(hydroxymethyl)-2,6-dimethyl-6-(2-oxopropyl)cyclohexa-2,4-dien-1-one
CID 102426541
3-(1-methylcyclopropyl)propanal
CID 22421116
3-(1,4-dimethylcyclohex-3-en-1-yl)propanal
CID 156870344
3-(4-ethoxy-1-methyl-2-oxocyclopent-3-en-1-yl)propanal
CID 11745566
1,3,5-trimethylcyclohexa-2,4-diene-1-carbaldehyde
CID 22625121
4-methoxy-2,6,6-trimethylcyclohexa-2,4-dien-1-one
CID 13244188

Frequently Asked Questions

What is the IUPAC name of 3-(1,3,5-trimethyl-6-oxocyclohexa-2,4-dien-1-yl)propanal?
The IUPAC name of 3-(1,3,5-trimethyl-6-oxocyclohexa-2,4-dien-1-yl)propanal (CID 13237588) is 3-(1,3,5-trimethyl-6-oxocyclohexa-2,4-dien-1-yl)propanal.
What is the SMILES notation for 3-(1,3,5-trimethyl-6-oxocyclohexa-2,4-dien-1-yl)propanal?
The canonical SMILES for 3-(1,3,5-trimethyl-6-oxocyclohexa-2,4-dien-1-yl)propanal is CC1=CC(C)(CCC=O)C(=O)C(C)=C1.
What is the InChIKey of 3-(1,3,5-trimethyl-6-oxocyclohexa-2,4-dien-1-yl)propanal?
The InChIKey is UHYUQZNUXXQBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-9-7-10(2)11(14)12(3,8-9)5-4-6-13/h6-8H,4-5H2,1-3H3.
What are the key properties of 3-(1,3,5-trimethyl-6-oxocyclohexa-2,4-dien-1-yl)propanal?
3-(1,3,5-trimethyl-6-oxocyclohexa-2,4-dien-1-yl)propanal has a molecular weight of 192.26 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3,5-trimethyl-6-oxocyclohexa-2,4-dien-1-yl)propanal is sourced from PubChem (CID 13237588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).