methyl 3-cyclopropyl-3-methylbutanoate

C9H16O2 — CID 18625543

IUPACmethyl 3-cyclopropyl-3-methylbutanoate
SMILESCOC(=O)CC(C)(C)C1CC1
InChIInChI=1S/C9H16O2/c1-9(2,7-4-5-7)6-8(10)11-3/h7H,4-6H2,1-3H3
InChIKeyVLAPDKFWDLHLKN-UHFFFAOYSA-N
MW156.22 g/mol
LogP1.99
Rot. Bonds3

About methyl 3-cyclopropyl-3-methylbutanoate

methyl 3-cyclopropyl-3-methylbutanoate (PubChem CID 18625543) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is methyl 3-cyclopropyl-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 3-cyclopropyl-3-methylbutanoate
PubChem CID18625543
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Namemethyl 3-cyclopropyl-3-methylbutanoate
SMILESCOC(=O)CC(C)(C)C1CC1
InChIInChI=1S/C9H16O2/c1-9(2,7-4-5-7)6-8(10)11-3/h7H,4-6H2,1-3H3
InChIKeyVLAPDKFWDLHLKN-UHFFFAOYSA-N
XLogP1.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclopropyl-3-methylbutanoate?
The IUPAC name of methyl 3-cyclopropyl-3-methylbutanoate (CID 18625543) is methyl 3-cyclopropyl-3-methylbutanoate.
What is the SMILES notation for methyl 3-cyclopropyl-3-methylbutanoate?
The canonical SMILES for methyl 3-cyclopropyl-3-methylbutanoate is COC(=O)CC(C)(C)C1CC1.
What is the InChIKey of methyl 3-cyclopropyl-3-methylbutanoate?
The InChIKey is VLAPDKFWDLHLKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-9(2,7-4-5-7)6-8(10)11-3/h7H,4-6H2,1-3H3.
What are the key properties of methyl 3-cyclopropyl-3-methylbutanoate?
methyl 3-cyclopropyl-3-methylbutanoate has a molecular weight of 156.22 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclopropyl-3-methylbutanoate is sourced from PubChem (CID 18625543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).