1-methyl-3,5-dioxo-4-(2-oxopropyl)cyclohexane-1-carbaldehyde

C11H14O4 — CID 91091948

IUPAC1-methyl-3,5-dioxo-4-(2-oxopropyl)cyclohexane-1-carbaldehyde
SMILESCC(=O)CC1C(=O)CC(C)(C=O)CC1=O
InChIInChI=1S/C11H14O4/c1-7(13)3-8-9(14)4-11(2,6-12)5-10(8)15/h6,8H,3-5H2,1-2H3
InChIKeyDHVNABHADXVEJI-UHFFFAOYSA-N
MW210.23 g/mol
LogP0.72
Rot. Bonds3

About 1-methyl-3,5-dioxo-4-(2-oxopropyl)cyclohexane-1-carbaldehyde

1-methyl-3,5-dioxo-4-(2-oxopropyl)cyclohexane-1-carbaldehyde (PubChem CID 91091948) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is 1-methyl-3,5-dioxo-4-(2-oxopropyl)cyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name1-methyl-3,5-dioxo-4-(2-oxopropyl)cyclohexane-1-carbaldehyde
PubChem CID91091948
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name1-methyl-3,5-dioxo-4-(2-oxopropyl)cyclohexane-1-carbaldehyde
SMILESCC(=O)CC1C(=O)CC(C)(C=O)CC1=O
InChIInChI=1S/C11H14O4/c1-7(13)3-8-9(14)4-11(2,6-12)5-10(8)15/h6,8H,3-5H2,1-2H3
InChIKeyDHVNABHADXVEJI-UHFFFAOYSA-N
XLogP0.72
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

5-ethyl-2-(2-oxopropyl)cyclohexane-1,3-dione
CID 139990116
cis-(1S,3S)-1,3-dimethyl-4-oxocyclopentane-1-carbaldehyde
CID 99995687
3-(2-oxopropyl)oxolane-2,4-dione
CID 54005196
trans-(1R,2R)-1-methyl-2-(2-oxopropyl)cyclohexane-1-carbaldehyde
CID 131122718
4-(2-oxopropyl)azetidin-2-one
CID 10887909
4,4-dimethyl-2-(2-methyl-6-oxohept-2-enyl)cyclopentan-1-one
CID 162856071
4-methyl-2-(2-oxopropyl)cyclohexan-1-one
CID 24974245
3,3-dimethyl-2,5-bis(2-oxopropyl)cyclopentan-1-one
CID 539981
1-(1,5,5-trimethylpyrrolidin-2-yl)propan-2-one
CID 130027677
(1R)-1-methyl-3-oxocyclopentane-1-carbaldehyde
CID 11007903
1-[(1S,2R)-2-hydroxy-2-methylcyclopentyl]propan-2-one
CID 15006382
(5S)-3-methyl-6-oxobicyclo[3.3.1]nonane-3-carbaldehyde
CID 163546400

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3,5-dioxo-4-(2-oxopropyl)cyclohexane-1-carbaldehyde?
The IUPAC name of 1-methyl-3,5-dioxo-4-(2-oxopropyl)cyclohexane-1-carbaldehyde (CID 91091948) is 1-methyl-3,5-dioxo-4-(2-oxopropyl)cyclohexane-1-carbaldehyde.
What is the SMILES notation for 1-methyl-3,5-dioxo-4-(2-oxopropyl)cyclohexane-1-carbaldehyde?
The canonical SMILES for 1-methyl-3,5-dioxo-4-(2-oxopropyl)cyclohexane-1-carbaldehyde is CC(=O)CC1C(=O)CC(C)(C=O)CC1=O.
What is the InChIKey of 1-methyl-3,5-dioxo-4-(2-oxopropyl)cyclohexane-1-carbaldehyde?
The InChIKey is DHVNABHADXVEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4/c1-7(13)3-8-9(14)4-11(2,6-12)5-10(8)15/h6,8H,3-5H2,1-2H3.
What are the key properties of 1-methyl-3,5-dioxo-4-(2-oxopropyl)cyclohexane-1-carbaldehyde?
1-methyl-3,5-dioxo-4-(2-oxopropyl)cyclohexane-1-carbaldehyde has a molecular weight of 210.23 g/mol, XLogP of 0.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3,5-dioxo-4-(2-oxopropyl)cyclohexane-1-carbaldehyde is sourced from PubChem (CID 91091948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).