3-[(1S)-1-methyl-6-oxocyclohexa-2,4-dien-1-yl]propanal

C10H12O2 — CID 102426540

IUPAC3-[(1S)-1-methyl-6-oxocyclohexa-2,4-dien-1-yl]propanal
SMILESC[C@]1(CCC=O)C=CC=CC1=O
InChIInChI=1S/C10H12O2/c1-10(7-4-8-11)6-3-2-5-9(10)12/h2-3,5-6,8H,4,7H2,1H3/t10-/m1/s1
InChIKeyNLDMOOGRYXJKHH-SNVBAGLBSA-N
MW164.20 g/mol
LogP1.67
Rot. Bonds3

About 3-[(1S)-1-methyl-6-oxocyclohexa-2,4-dien-1-yl]propanal

3-[(1S)-1-methyl-6-oxocyclohexa-2,4-dien-1-yl]propanal (PubChem CID 102426540) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is 3-[(1S)-1-methyl-6-oxocyclohexa-2,4-dien-1-yl]propanal.

Molecular Properties

Compound Name3-[(1S)-1-methyl-6-oxocyclohexa-2,4-dien-1-yl]propanal
PubChem CID102426540
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name3-[(1S)-1-methyl-6-oxocyclohexa-2,4-dien-1-yl]propanal
SMILESC[C@]1(CCC=O)C=CC=CC1=O
InChIInChI=1S/C10H12O2/c1-10(7-4-8-11)6-3-2-5-9(10)12/h2-3,5-6,8H,4,7H2,1H3/t10-/m1/s1
InChIKeyNLDMOOGRYXJKHH-SNVBAGLBSA-N
XLogP1.67
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 51.67
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

3-(1,3,5-trimethyl-6-oxocyclohexa-2,4-dien-1-yl)propanal
CID 13237588
CID 11229107
CID 11229107
3-(2,2-dimethyl-5-oxocyclopent-3-en-1-yl)propanal
CID 14950194
6-oxo-1-propylcyclohexa-2,4-diene-1-carbonitrile
CID 68739653
3-(1-methylcyclopropyl)propanal
CID 22421116
3-(4-ethoxy-1-methyl-2-oxocyclopent-3-en-1-yl)propanal
CID 11745566
[(1S)-1-methyl-6-oxocyclohexa-2,4-dien-1-yl] acetate;[(1R)-1-methyl-6-oxocyclohexa-2,4-dien-1-yl] acetate
CID 139122662
3-[(2R)-4-ethyl-2-methyl-5-oxofuran-2-yl]propanal
CID 11105988
CID 88974455
CID 88974455
6-fluoro-6-iodocyclohexa-2,4-dien-1-one
CID 175573997
2-(1-methyl-4-oxocyclohexa-2,5-dien-1-yl)oxyacetaldehyde
CID 23584377
3-(6,7-dimethoxy-1,3-dioxo-7aH-isoindol-3a-yl)propanal
CID 19897748

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-methyl-6-oxocyclohexa-2,4-dien-1-yl]propanal?
The IUPAC name of 3-[(1S)-1-methyl-6-oxocyclohexa-2,4-dien-1-yl]propanal (CID 102426540) is 3-[(1S)-1-methyl-6-oxocyclohexa-2,4-dien-1-yl]propanal.
What is the SMILES notation for 3-[(1S)-1-methyl-6-oxocyclohexa-2,4-dien-1-yl]propanal?
The canonical SMILES for 3-[(1S)-1-methyl-6-oxocyclohexa-2,4-dien-1-yl]propanal is C[C@]1(CCC=O)C=CC=CC1=O.
What is the InChIKey of 3-[(1S)-1-methyl-6-oxocyclohexa-2,4-dien-1-yl]propanal?
The InChIKey is NLDMOOGRYXJKHH-SNVBAGLBSA-N. The full InChI is InChI=1S/C10H12O2/c1-10(7-4-8-11)6-3-2-5-9(10)12/h2-3,5-6,8H,4,7H2,1H3/t10-/m1/s1.
What are the key properties of 3-[(1S)-1-methyl-6-oxocyclohexa-2,4-dien-1-yl]propanal?
3-[(1S)-1-methyl-6-oxocyclohexa-2,4-dien-1-yl]propanal has a molecular weight of 164.20 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-methyl-6-oxocyclohexa-2,4-dien-1-yl]propanal is sourced from PubChem (CID 102426540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).