methyl 2-(3,3-dimethylcyclobutyl)acetate

C9H16O2 — CID 15457661

IUPACmethyl 2-(3,3-dimethylcyclobutyl)acetate
SMILESCOC(=O)CC1CC(C)(C)C1
InChIInChI=1S/C9H16O2/c1-9(2)5-7(6-9)4-8(10)11-3/h7H,4-6H2,1-3H3
InChIKeyPEGAKJRTRKSIOC-UHFFFAOYSA-N
MW156.22 g/mol
LogP1.99
Rot. Bonds2

About methyl 2-(3,3-dimethylcyclobutyl)acetate

methyl 2-(3,3-dimethylcyclobutyl)acetate (PubChem CID 15457661) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is methyl 2-(3,3-dimethylcyclobutyl)acetate.

Molecular Properties

Compound Namemethyl 2-(3,3-dimethylcyclobutyl)acetate
PubChem CID15457661
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Namemethyl 2-(3,3-dimethylcyclobutyl)acetate
SMILESCOC(=O)CC1CC(C)(C)C1
InChIInChI=1S/C9H16O2/c1-9(2)5-7(6-9)4-8(10)11-3/h7H,4-6H2,1-3H3
InChIKeyPEGAKJRTRKSIOC-UHFFFAOYSA-N
XLogP1.99
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 ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-(5,5-dimethylpyrrolidin-3-yl)acetate
CID 131560848
methyl 2-cyclopentylacetate;hydrochloride
CID 174509285
methyl 2-(2,2-difluorocyclopropyl)acetate
CID 146229342
methyl 2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)acetate
CID 141099553
methyl 2-[(1S,3S)-2,2-dimethyl-3-(2-oxopropyl)cyclopropyl]acetate
CID 736113
methyl 2-spiro[5.5]undecan-3-ylacetate
CID 118404685
methyl 4-[(1S,2S)-2-acetyl-4,4-dimethylcyclopentyl]-3-oxobutanoate
CID 10244039
methyl 2-(6-methylpiperidin-3-yl)acetate
CID 142278548
methane;methyl 2-(1-methylpiperidin-4-yl)acetate
CID 160918320
methyl 2-(1-methylpiperidin-4-yl)acetate;hydrochloride
CID 170913421
methyl 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl)acetate
CID 175435501
tert-butyl N-[3-(3,3-dimethylcyclobutyl)-2-oxopropyl]carbamate
CID 165470962

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,3-dimethylcyclobutyl)acetate?
The IUPAC name of methyl 2-(3,3-dimethylcyclobutyl)acetate (CID 15457661) is methyl 2-(3,3-dimethylcyclobutyl)acetate.
What is the SMILES notation for methyl 2-(3,3-dimethylcyclobutyl)acetate?
The canonical SMILES for methyl 2-(3,3-dimethylcyclobutyl)acetate is COC(=O)CC1CC(C)(C)C1.
What is the InChIKey of methyl 2-(3,3-dimethylcyclobutyl)acetate?
The InChIKey is PEGAKJRTRKSIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-9(2)5-7(6-9)4-8(10)11-3/h7H,4-6H2,1-3H3.
What are the key properties of methyl 2-(3,3-dimethylcyclobutyl)acetate?
methyl 2-(3,3-dimethylcyclobutyl)acetate has a molecular weight of 156.22 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,3-dimethylcyclobutyl)acetate is sourced from PubChem (CID 15457661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).