butan-2-yl 3-formyl-2,2-dimethylcyclopropane-1-carboxylate

C11H18O3 — CID 23073793

IUPACbutan-2-yl 3-formyl-2,2-dimethylcyclopropane-1-carboxylate
SMILESCCC(C)OC(=O)C1C(C=O)C1(C)C
InChIInChI=1S/C11H18O3/c1-5-7(2)14-10(13)9-8(6-12)11(9,3)4/h6-9H,5H2,1-4H3
InChIKeyVLBTWTZPVZSCMM-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.80
Rot. Bonds4

About butan-2-yl 3-formyl-2,2-dimethylcyclopropane-1-carboxylate

butan-2-yl 3-formyl-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 23073793) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is butan-2-yl 3-formyl-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namebutan-2-yl 3-formyl-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID23073793
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Namebutan-2-yl 3-formyl-2,2-dimethylcyclopropane-1-carboxylate
SMILESCCC(C)OC(=O)C1C(C=O)C1(C)C
InChIInChI=1S/C11H18O3/c1-5-7(2)14-10(13)9-8(6-12)11(9,3)4/h6-9H,5H2,1-4H3
InChIKeyVLBTWTZPVZSCMM-UHFFFAOYSA-N
XLogP1.80
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 ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butan-2-yl 3-formyl-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of butan-2-yl 3-formyl-2,2-dimethylcyclopropane-1-carboxylate (CID 23073793) is butan-2-yl 3-formyl-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for butan-2-yl 3-formyl-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for butan-2-yl 3-formyl-2,2-dimethylcyclopropane-1-carboxylate is CCC(C)OC(=O)C1C(C=O)C1(C)C.
What is the InChIKey of butan-2-yl 3-formyl-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is VLBTWTZPVZSCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-5-7(2)14-10(13)9-8(6-12)11(9,3)4/h6-9H,5H2,1-4H3.
What are the key properties of butan-2-yl 3-formyl-2,2-dimethylcyclopropane-1-carboxylate?
butan-2-yl 3-formyl-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 198.26 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 3-formyl-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 23073793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).