methyl 4-[(1S,2S)-2-acetyl-4,4-dimethylcyclopentyl]-3-oxobutanoate

C14H22O4 — CID 10244039

IUPACmethyl 4-[(1S,2S)-2-acetyl-4,4-dimethylcyclopentyl]-3-oxobutanoate
SMILESCOC(=O)CC(=O)C[C@@H]1CC(C)(C)C[C@@H]1C(C)=O
InChIInChI=1S/C14H22O4/c1-9(15)12-8-14(2,3)7-10(12)5-11(16)6-13(17)18-4/h10,12H,5-8H2,1-4H3/t10-,12-/m1/s1
InChIKeyPOHJRJXLHPCRQK-ZYHUDNBSSA-N
MW254.33 g/mol
LogP2.15
Rot. Bonds5

About methyl 4-[(1S,2S)-2-acetyl-4,4-dimethylcyclopentyl]-3-oxobutanoate

methyl 4-[(1S,2S)-2-acetyl-4,4-dimethylcyclopentyl]-3-oxobutanoate (PubChem CID 10244039) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is methyl 4-[(1S,2S)-2-acetyl-4,4-dimethylcyclopentyl]-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[(1S,2S)-2-acetyl-4,4-dimethylcyclopentyl]-3-oxobutanoate
PubChem CID10244039
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Namemethyl 4-[(1S,2S)-2-acetyl-4,4-dimethylcyclopentyl]-3-oxobutanoate
SMILESCOC(=O)CC(=O)C[C@@H]1CC(C)(C)C[C@@H]1C(C)=O
InChIInChI=1S/C14H22O4/c1-9(15)12-8-14(2,3)7-10(12)5-11(16)6-13(17)18-4/h10,12H,5-8H2,1-4H3/t10-,12-/m1/s1
InChIKeyPOHJRJXLHPCRQK-ZYHUDNBSSA-N
XLogP2.15
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S,2R)-2-acetyl-4,4-dimethylcyclopentyl]ethanone
CID 164669308
methyl 2-(3,3-dimethylcyclobutyl)acetate
CID 15457661
methyl 2-[(4R,5S,7R,8R)-8-acetyl-4-methyl-2-oxo-1-oxaspiro[4.4]nonan-7-yl]acetate
CID 15330805
methyl 2-[(1S,3S)-2,2-dimethyl-3-(2-oxopropyl)cyclopropyl]acetate
CID 736113
methyl 2-(2,2-difluorocyclopropyl)acetate
CID 146229342
cis-(1R,2S)-2-amino-4,4-dimethylcyclopentane-1-carboxylic acid;hydrochloride
CID 45262222
ethyl 4-(4,4-dimethylcyclohexyl)-3-oxobutanoate
CID 90220571
cis-methyl (1R,2S)-2-(2-methoxy-2-oxoethyl)cyclopropane-1-carboxylate
CID 91746697
trans-methyl (1S,2S)-2-(2-methoxy-2-oxoethyl)cyclopropane-1-carboxylate
CID 91746696
methyl 2-(2-amino-5,5-dimethylcyclohexyl)sulfanylacetate
CID 64613951
methyl 2-[2,2-dimethyl-3-(3-oxopropyl)cyclopropyl]acetate
CID 88797661
2-(4,4-dimethyl-2-prop-1-en-2-ylcyclopentyl)acetaldehyde
CID 72819468

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S,2S)-2-acetyl-4,4-dimethylcyclopentyl]-3-oxobutanoate?
The IUPAC name of methyl 4-[(1S,2S)-2-acetyl-4,4-dimethylcyclopentyl]-3-oxobutanoate (CID 10244039) is methyl 4-[(1S,2S)-2-acetyl-4,4-dimethylcyclopentyl]-3-oxobutanoate.
What is the SMILES notation for methyl 4-[(1S,2S)-2-acetyl-4,4-dimethylcyclopentyl]-3-oxobutanoate?
The canonical SMILES for methyl 4-[(1S,2S)-2-acetyl-4,4-dimethylcyclopentyl]-3-oxobutanoate is COC(=O)CC(=O)C[C@@H]1CC(C)(C)C[C@@H]1C(C)=O.
What is the InChIKey of methyl 4-[(1S,2S)-2-acetyl-4,4-dimethylcyclopentyl]-3-oxobutanoate?
The InChIKey is POHJRJXLHPCRQK-ZYHUDNBSSA-N. The full InChI is InChI=1S/C14H22O4/c1-9(15)12-8-14(2,3)7-10(12)5-11(16)6-13(17)18-4/h10,12H,5-8H2,1-4H3/t10-,12-/m1/s1.
What are the key properties of methyl 4-[(1S,2S)-2-acetyl-4,4-dimethylcyclopentyl]-3-oxobutanoate?
methyl 4-[(1S,2S)-2-acetyl-4,4-dimethylcyclopentyl]-3-oxobutanoate has a molecular weight of 254.33 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S,2S)-2-acetyl-4,4-dimethylcyclopentyl]-3-oxobutanoate is sourced from PubChem (CID 10244039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).