propan-2-yl 2,2-dimethylcyclopropane-1-carboxylate

C9H16O2 — CID 22239176

IUPACpropan-2-yl 2,2-dimethylcyclopropane-1-carboxylate
SMILESCC(C)OC(=O)C1CC1(C)C
InChIInChI=1S/C9H16O2/c1-6(2)11-8(10)7-5-9(7,3)4/h6-7H,5H2,1-4H3
InChIKeyWGNSHEHOGNPOFX-UHFFFAOYSA-N
MW156.22 g/mol
LogP1.98
Rot. Bonds2

About propan-2-yl 2,2-dimethylcyclopropane-1-carboxylate

propan-2-yl 2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 22239176) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is propan-2-yl 2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2,2-dimethylcyclopropane-1-carboxylate
PubChem CID22239176
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Namepropan-2-yl 2,2-dimethylcyclopropane-1-carboxylate
SMILESCC(C)OC(=O)C1CC1(C)C
InChIInChI=1S/C9H16O2/c1-6(2)11-8(10)7-5-9(7,3)4/h6-7H,5H2,1-4H3
InChIKeyWGNSHEHOGNPOFX-UHFFFAOYSA-N
XLogP1.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Ethyl 2,2,3,3-tetramethylcyclopropane-carboxylate
CID 136614
Methyl 2,2,3,3-tetramethylcyclopropanecarboxylate
CID 538202
2-Pentyl 2-methylpentanoate
CID 57090934
Ethyl 3,3,4-trimethylpentanoate
CID 10012374
Ethyl 2,2-dimethylpentanoate
CID 521837
Ethyl 3,4,4-trimethylpentanoate
CID 545404
Ethyl 4,4-dimethylpentanoate
CID 15054024
Butyl neoheptanoate
CID 106418
Pentanoic acid, 2-methyl, 1-methylethyl ester
CID 226896
1-Methylethyl 4-methylpentanoate
CID 527990
Cyclopropanecarboxylic acid, 2,2-dimethyl-, ethyl ester
CID 86066
Pentanoic acid, 2,4,4-trimethyl-, ethyl ester
CID 11019331

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of propan-2-yl 2,2-dimethylcyclopropane-1-carboxylate (CID 22239176) is propan-2-yl 2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for propan-2-yl 2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for propan-2-yl 2,2-dimethylcyclopropane-1-carboxylate is CC(C)OC(=O)C1CC1(C)C.
What is the InChIKey of propan-2-yl 2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is WGNSHEHOGNPOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-6(2)11-8(10)7-5-9(7,3)4/h6-7H,5H2,1-4H3.
What are the key properties of propan-2-yl 2,2-dimethylcyclopropane-1-carboxylate?
propan-2-yl 2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 156.22 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 22239176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).