methyl 1-butanoyl-3-methylcyclobutane-1-carboxylate

C11H18O3 — CID 79560514

IUPACmethyl 1-butanoyl-3-methylcyclobutane-1-carboxylate
SMILESCCCC(=O)C1(C(=O)OC)CC(C)C1
InChIInChI=1S/C11H18O3/c1-4-5-9(12)11(10(13)14-3)6-8(2)7-11/h8H,4-7H2,1-3H3
InChIKeyXJZZNPVYYXCNEL-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.94
Rot. Bonds4

About methyl 1-butanoyl-3-methylcyclobutane-1-carboxylate

methyl 1-butanoyl-3-methylcyclobutane-1-carboxylate (PubChem CID 79560514) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is methyl 1-butanoyl-3-methylcyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-butanoyl-3-methylcyclobutane-1-carboxylate
PubChem CID79560514
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Namemethyl 1-butanoyl-3-methylcyclobutane-1-carboxylate
SMILESCCCC(=O)C1(C(=O)OC)CC(C)C1
InChIInChI=1S/C11H18O3/c1-4-5-9(12)11(10(13)14-3)6-8(2)7-11/h8H,4-7H2,1-3H3
InChIKeyXJZZNPVYYXCNEL-UHFFFAOYSA-N
XLogP1.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(methoxymethyl)-2,5-dimethylcyclopentyl]butan-1-one
CID 66919644
dimethyl (2S,5R)-2-ethyl-5-methyloxane-3,3-dicarboxylate
CID 101361855
1-[1-(aminomethyl)-4-methylcyclohexyl]butan-1-one
CID 116604029
1-(1-methoxy-2-methylcyclohexyl)butan-1-one
CID 83225703
1-(1-methoxycyclohexyl)butan-1-one
CID 83225702
dimethyl 6-oxabicyclo[3.1.0]hexane-3,3-dicarboxylate
CID 14970965
methyl 1-(ethylamino)-3,3,5-trimethylcyclohexane-1-carboxylate
CID 60787698
methyl (3S)-3-methoxy-5-methylpiperidine-3-carboxylate
CID 178133237
methyl 3-methyl-1-(prop-2-ynylamino)cyclobutane-1-carboxylate
CID 103563578
dimethyl (3aR,6aS)-5-(1-iodoheptylidene)-1,3,3a,4,6,6a-hexahydropentalene-2,2-dicarboxylate
CID 12033471
1-(butanoylamino)-4-methylcyclohexane-1-carboxylic acid
CID 43163089
methyl 3-hydroxy-1-propylcyclopentane-1-carboxylate
CID 67858041

Frequently Asked Questions

What is the IUPAC name of methyl 1-butanoyl-3-methylcyclobutane-1-carboxylate?
The IUPAC name of methyl 1-butanoyl-3-methylcyclobutane-1-carboxylate (CID 79560514) is methyl 1-butanoyl-3-methylcyclobutane-1-carboxylate.
What is the SMILES notation for methyl 1-butanoyl-3-methylcyclobutane-1-carboxylate?
The canonical SMILES for methyl 1-butanoyl-3-methylcyclobutane-1-carboxylate is CCCC(=O)C1(C(=O)OC)CC(C)C1.
What is the InChIKey of methyl 1-butanoyl-3-methylcyclobutane-1-carboxylate?
The InChIKey is XJZZNPVYYXCNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-4-5-9(12)11(10(13)14-3)6-8(2)7-11/h8H,4-7H2,1-3H3.
What are the key properties of methyl 1-butanoyl-3-methylcyclobutane-1-carboxylate?
methyl 1-butanoyl-3-methylcyclobutane-1-carboxylate has a molecular weight of 198.26 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-butanoyl-3-methylcyclobutane-1-carboxylate is sourced from PubChem (CID 79560514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).