2-[(1R,2S)-2-acetyl-1-methylcyclobutyl]acetic acid

C9H14O3 — CID 11008350

IUPAC2-[(1R,2S)-2-acetyl-1-methylcyclobutyl]acetic acid
SMILESCC(=O)[C@H]1CC[C@]1(C)CC(=O)O
InChIInChI=1S/C9H14O3/c1-6(10)7-3-4-9(7,2)5-8(11)12/h7H,3-5H2,1-2H3,(H,11,12)/t7-,9-/m1/s1
InChIKeyGYUMFOVAZBNXNE-VXNVDRBHSA-N
MW170.21 g/mol
LogP1.47
Rot. Bonds3

About 2-[(1R,2S)-2-acetyl-1-methylcyclobutyl]acetic acid

2-[(1R,2S)-2-acetyl-1-methylcyclobutyl]acetic acid (PubChem CID 11008350) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 2-[(1R,2S)-2-acetyl-1-methylcyclobutyl]acetic acid.

Molecular Properties

Compound Name2-[(1R,2S)-2-acetyl-1-methylcyclobutyl]acetic acid
PubChem CID11008350
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name2-[(1R,2S)-2-acetyl-1-methylcyclobutyl]acetic acid
SMILESCC(=O)[C@H]1CC[C@]1(C)CC(=O)O
InChIInChI=1S/C9H14O3/c1-6(10)7-3-4-9(7,2)5-8(11)12/h7H,3-5H2,1-2H3,(H,11,12)/t7-,9-/m1/s1
InChIKeyGYUMFOVAZBNXNE-VXNVDRBHSA-N
XLogP1.47
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S)-2-acetyl-1-methylcyclobutyl]acetic acid?
The IUPAC name of 2-[(1R,2S)-2-acetyl-1-methylcyclobutyl]acetic acid (CID 11008350) is 2-[(1R,2S)-2-acetyl-1-methylcyclobutyl]acetic acid.
What is the SMILES notation for 2-[(1R,2S)-2-acetyl-1-methylcyclobutyl]acetic acid?
The canonical SMILES for 2-[(1R,2S)-2-acetyl-1-methylcyclobutyl]acetic acid is CC(=O)[C@H]1CC[C@]1(C)CC(=O)O.
What is the InChIKey of 2-[(1R,2S)-2-acetyl-1-methylcyclobutyl]acetic acid?
The InChIKey is GYUMFOVAZBNXNE-VXNVDRBHSA-N. The full InChI is InChI=1S/C9H14O3/c1-6(10)7-3-4-9(7,2)5-8(11)12/h7H,3-5H2,1-2H3,(H,11,12)/t7-,9-/m1/s1.
What are the key properties of 2-[(1R,2S)-2-acetyl-1-methylcyclobutyl]acetic acid?
2-[(1R,2S)-2-acetyl-1-methylcyclobutyl]acetic acid has a molecular weight of 170.21 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S)-2-acetyl-1-methylcyclobutyl]acetic acid is sourced from PubChem (CID 11008350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).