butan-2-yl 3-(hydroxymethyl)-2,2-dimethylcyclopropane-1-carboxylate

C11H20O3 — CID 23073786

IUPACbutan-2-yl 3-(hydroxymethyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCCC(C)OC(=O)C1C(CO)C1(C)C
InChIInChI=1S/C11H20O3/c1-5-7(2)14-10(13)9-8(6-12)11(9,3)4/h7-9,12H,5-6H2,1-4H3
InChIKeyVQUDGQHBASOURN-UHFFFAOYSA-N
MW200.28 g/mol
LogP1.59
Rot. Bonds4

About butan-2-yl 3-(hydroxymethyl)-2,2-dimethylcyclopropane-1-carboxylate

butan-2-yl 3-(hydroxymethyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 23073786) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is butan-2-yl 3-(hydroxymethyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namebutan-2-yl 3-(hydroxymethyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID23073786
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Namebutan-2-yl 3-(hydroxymethyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCCC(C)OC(=O)C1C(CO)C1(C)C
InChIInChI=1S/C11H20O3/c1-5-7(2)14-10(13)9-8(6-12)11(9,3)4/h7-9,12H,5-6H2,1-4H3
InChIKeyVQUDGQHBASOURN-UHFFFAOYSA-N
XLogP1.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

butan-2-yl 3-formyl-2,2-dimethylcyclopropane-1-carboxylate
CID 23073793
tert-butyl 3-(hydroxymethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 23073800
(2S,3S)-3-butan-2-yloxycarbonyloxirane-2-carboxylic acid
CID 121267087
sodium 3-(hydroxymethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 23686973
[(2R)-butan-2-yl] [(2S)-butan-2-yl] carbonate
CID 173085312
butan-2-yl 2-chloro-2-fluorocyclopropane-1-carboxylate
CID 77223335
dibutan-2-yl 2,4-dimethylpentanedioate
CID 588548
butan-2-yl 2-chloropropanoate
CID 519977
butan-2-yl butan-2-yloxycarbonyl carbonate
CID 11183557
dibutan-2-yl 2,3-dimethylbutanedioate
CID 582100
[(2R)-butan-2-yl] [(2R)-butan-2-yl]oxycarbonyloxy carbonate
CID 97292372
1-O-[(2R)-butan-2-yl] 4-O-[(2S)-butan-2-yl] butanedioate
CID 92854984

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 3-(hydroxymethyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of butan-2-yl 3-(hydroxymethyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 23073786) is butan-2-yl 3-(hydroxymethyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for butan-2-yl 3-(hydroxymethyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for butan-2-yl 3-(hydroxymethyl)-2,2-dimethylcyclopropane-1-carboxylate is CCC(C)OC(=O)C1C(CO)C1(C)C.
What is the InChIKey of butan-2-yl 3-(hydroxymethyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is VQUDGQHBASOURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-5-7(2)14-10(13)9-8(6-12)11(9,3)4/h7-9,12H,5-6H2,1-4H3.
What are the key properties of butan-2-yl 3-(hydroxymethyl)-2,2-dimethylcyclopropane-1-carboxylate?
butan-2-yl 3-(hydroxymethyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 200.28 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 3-(hydroxymethyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 23073786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).