3,3,4-trimethyl-2-oxocyclopentane-1-carbaldehyde

C9H14O2 — CID 130025531

IUPAC3,3,4-trimethyl-2-oxocyclopentane-1-carbaldehyde
SMILESCC1CC(C=O)C(=O)C1(C)C
InChIInChI=1S/C9H14O2/c1-6-4-7(5-10)8(11)9(6,2)3/h5-7H,4H2,1-3H3
InChIKeyITALLFHEBWIDFM-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.44
Rot. Bonds1

About 3,3,4-trimethyl-2-oxocyclopentane-1-carbaldehyde

3,3,4-trimethyl-2-oxocyclopentane-1-carbaldehyde (PubChem CID 130025531) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 3,3,4-trimethyl-2-oxocyclopentane-1-carbaldehyde.

Molecular Properties

Compound Name3,3,4-trimethyl-2-oxocyclopentane-1-carbaldehyde
PubChem CID130025531
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name3,3,4-trimethyl-2-oxocyclopentane-1-carbaldehyde
SMILESCC1CC(C=O)C(=O)C1(C)C
InChIInChI=1S/C9H14O2/c1-6-4-7(5-10)8(11)9(6,2)3/h5-7H,4H2,1-3H3
InChIKeyITALLFHEBWIDFM-UHFFFAOYSA-N
XLogP1.44
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(4R)-3,3,4-trimethyl-2-oxocyclohexane-1-carbaldehyde
CID 90686947
3,3-dimethyl-2-oxocyclopentane-1-carbaldehyde
CID 79857887
1,1,2,3,3-pentamethyl-4-oxo-2,3a,5,6,7,7a-hexahydroindene-5-carbaldehyde
CID 86673210
4a,8,8-trimethyl-7-oxo-2,3,4,5,6,8a-hexahydrochromene-6-carbaldehyde
CID 142407565
(4aS)-2,5,5,8a-tetramethyl-1,6-dioxo-4,4a,7,8-tetrahydro-3H-isoquinoline-7-carbaldehyde
CID 142398011
5-methyl-2-oxopiperidine-3-carbaldehyde
CID 130136468
3,5,6,6-tetramethylpiperidin-2-one
CID 170011780
6-chloro-3,3-dimethylbicyclo[2.2.1]heptan-2-one
CID 550287
2,5-dioxopyrrolidine-3-carbaldehyde;methanol
CID 162389558
(2E)-2-methoxyimino-6,6-dimethylbicyclo[3.1.1]heptane-3-carbaldehyde
CID 88589862
cis-(1R,2S)-1,2-dimethylcyclopropane-1-carbaldehyde
CID 12962870
trans-(1R,3R)-2,2-dimethylcyclobutane-1,3-dicarbaldehyde
CID 93496108

Frequently Asked Questions

What is the IUPAC name of 3,3,4-trimethyl-2-oxocyclopentane-1-carbaldehyde?
The IUPAC name of 3,3,4-trimethyl-2-oxocyclopentane-1-carbaldehyde (CID 130025531) is 3,3,4-trimethyl-2-oxocyclopentane-1-carbaldehyde.
What is the SMILES notation for 3,3,4-trimethyl-2-oxocyclopentane-1-carbaldehyde?
The canonical SMILES for 3,3,4-trimethyl-2-oxocyclopentane-1-carbaldehyde is CC1CC(C=O)C(=O)C1(C)C.
What is the InChIKey of 3,3,4-trimethyl-2-oxocyclopentane-1-carbaldehyde?
The InChIKey is ITALLFHEBWIDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-6-4-7(5-10)8(11)9(6,2)3/h5-7H,4H2,1-3H3.
What are the key properties of 3,3,4-trimethyl-2-oxocyclopentane-1-carbaldehyde?
3,3,4-trimethyl-2-oxocyclopentane-1-carbaldehyde has a molecular weight of 154.21 g/mol, XLogP of 1.44, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4-trimethyl-2-oxocyclopentane-1-carbaldehyde is sourced from PubChem (CID 130025531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).