4,4-dimethyl-3-oxo-2-(2-oxopropyl)pentanal

C10H16O3 — CID 91141080

IUPAC4,4-dimethyl-3-oxo-2-(2-oxopropyl)pentanal
SMILESCC(=O)CC(C=O)C(=O)C(C)(C)C
InChIInChI=1S/C10H16O3/c1-7(12)5-8(6-11)9(13)10(2,3)4/h6,8H,5H2,1-4H3
InChIKeyMIQVPWNAFLMDPG-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.40
Rot. Bonds4

About 4,4-dimethyl-3-oxo-2-(2-oxopropyl)pentanal

4,4-dimethyl-3-oxo-2-(2-oxopropyl)pentanal (PubChem CID 91141080) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is 4,4-dimethyl-3-oxo-2-(2-oxopropyl)pentanal.

Molecular Properties

Compound Name4,4-dimethyl-3-oxo-2-(2-oxopropyl)pentanal
PubChem CID91141080
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name4,4-dimethyl-3-oxo-2-(2-oxopropyl)pentanal
SMILESCC(=O)CC(C=O)C(=O)C(C)(C)C
InChIInChI=1S/C10H16O3/c1-7(12)5-8(6-11)9(13)10(2,3)4/h6,8H,5H2,1-4H3
InChIKeyMIQVPWNAFLMDPG-UHFFFAOYSA-N
XLogP1.40
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2,2,4,6,6-Pentamethyl-3,5-heptanedione
CID 231586
(S)-3-Acetyloctanal
CID 86289943
2-Butyl-3-oxodecanal
CID 76330391
4-Acetyl-2,2,6,6-tetramethyl-3,5-heptanedione
CID 389076
(3-Acetyl-2,2-dimethylcyclobutyl)acetaldehyde
CID 17616
2-((1R,3R)-3-acetyl-2,2-dimethylcyclobutyl)acetaldehyde
CID 12600914
2-Methyl-3-oxodecanal
CID 76141733
2-Ethyl-3-oxodecanal
CID 76319546
2,2,6-Trimethyloctane-3,5-dione
CID 18354039
3,3,6-Trimethyl-2,5-heptanedione
CID 539413
Cyclohexanecarboxaldehyde, 3,3-dimethyl-5-oxo-
CID 543470
1-Methyl-2-oxocyclohexane-1-carbaldehyde
CID 11094713

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-3-oxo-2-(2-oxopropyl)pentanal?
The IUPAC name of 4,4-dimethyl-3-oxo-2-(2-oxopropyl)pentanal (CID 91141080) is 4,4-dimethyl-3-oxo-2-(2-oxopropyl)pentanal.
What is the SMILES notation for 4,4-dimethyl-3-oxo-2-(2-oxopropyl)pentanal?
The canonical SMILES for 4,4-dimethyl-3-oxo-2-(2-oxopropyl)pentanal is CC(=O)CC(C=O)C(=O)C(C)(C)C.
What is the InChIKey of 4,4-dimethyl-3-oxo-2-(2-oxopropyl)pentanal?
The InChIKey is MIQVPWNAFLMDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-7(12)5-8(6-11)9(13)10(2,3)4/h6,8H,5H2,1-4H3.
What are the key properties of 4,4-dimethyl-3-oxo-2-(2-oxopropyl)pentanal?
4,4-dimethyl-3-oxo-2-(2-oxopropyl)pentanal has a molecular weight of 184.23 g/mol, XLogP of 1.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3-oxo-2-(2-oxopropyl)pentanal is sourced from PubChem (CID 91141080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).