butyl 2,2-dimethylcyclopropane-1-carboxylate

C10H18O2 — CID 12505854

IUPACbutyl 2,2-dimethylcyclopropane-1-carboxylate
SMILESCCCCOC(=O)C1CC1(C)C
InChIInChI=1S/C10H18O2/c1-4-5-6-12-9(11)8-7-10(8,2)3/h8H,4-7H2,1-3H3
InChIKeyBKMGKRVBNAAPFS-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.38
Rot. Bonds4

About butyl 2,2-dimethylcyclopropane-1-carboxylate

butyl 2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 12505854) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is butyl 2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namebutyl 2,2-dimethylcyclopropane-1-carboxylate
PubChem CID12505854
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Namebutyl 2,2-dimethylcyclopropane-1-carboxylate
SMILESCCCCOC(=O)C1CC1(C)C
InChIInChI=1S/C10H18O2/c1-4-5-6-12-9(11)8-7-10(8,2)3/h8H,4-7H2,1-3H3
InChIKeyBKMGKRVBNAAPFS-UHFFFAOYSA-N
XLogP2.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl (1R)-2,2-dimethylcyclopropane-1-carboxylate
CID 11378554
2-butoxycarbonyl-1-(methylamino)cyclopropane-1-carboxylic acid
CID 170354774
butyl 1,5-dimethyl-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate
CID 54196861
butyl 3,3-difluorocyclobutane-1-carboxylate
CID 59382823
butyl 1-methyl-4-propan-2-ylbicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 131862738
butyl (2S,3S)-7-oxospiro[2.4]heptane-2-carboxylate
CID 15496932
propanoyl 2,2-dimethylcyclopropane-1-carboxylate
CID 174706264
propyl 2,2-dimethylcyclopentane-1-carboxylate
CID 104918779
trans-butyl (1S,3R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate
CID 70803881
butyl 1-acetylpiperidine-4-carboxylate
CID 112724765
7-(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxyheptyl 2,2,5,5-tetramethylpyrrolidine-3-carboxylate
CID 138723922
7-(1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxyheptyl 1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylate
CID 140895397

Frequently Asked Questions

What is the IUPAC name of butyl 2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of butyl 2,2-dimethylcyclopropane-1-carboxylate (CID 12505854) is butyl 2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for butyl 2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for butyl 2,2-dimethylcyclopropane-1-carboxylate is CCCCOC(=O)C1CC1(C)C.
What is the InChIKey of butyl 2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is BKMGKRVBNAAPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-4-5-6-12-9(11)8-7-10(8,2)3/h8H,4-7H2,1-3H3.
What are the key properties of butyl 2,2-dimethylcyclopropane-1-carboxylate?
butyl 2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 170.25 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 12505854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).