trans-(1R,3S)-2,2-dimethyl-3-[2-(2-methylpropoxyimino)propyl]cyclopropane-1-carboxylic acid

C13H23NO3 — CID 88774928

IUPACtrans-(1R,3S)-2,2-dimethyl-3-[2-(2-methylpropoxyimino)propyl]cyclopropane-1-carboxylic acid
SMILESCC(C[C@H]1[C@@H](C(=O)O)C1(C)C)=NOCC(C)C
InChIInChI=1S/C13H23NO3/c1-8(2)7-17-14-9(3)6-10-11(12(15)16)13(10,4)5/h8,10-11H,6-7H2,1-5H3,(H,15,16)/t10-,11-/m0/s1
InChIKeyQEZYKOSSNDLDLV-QWRGUYRKSA-N
MW241.33 g/mol
LogP2.78
Rot. Bonds6

About trans-(1R,3S)-2,2-dimethyl-3-[2-(2-methylpropoxyimino)propyl]cyclopropane-1-carboxylic acid

trans-(1R,3S)-2,2-dimethyl-3-[2-(2-methylpropoxyimino)propyl]cyclopropane-1-carboxylic acid (PubChem CID 88774928) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is trans-(1R,3S)-2,2-dimethyl-3-[2-(2-methylpropoxyimino)propyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3S)-2,2-dimethyl-3-[2-(2-methylpropoxyimino)propyl]cyclopropane-1-carboxylic acid
PubChem CID88774928
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Nametrans-(1R,3S)-2,2-dimethyl-3-[2-(2-methylpropoxyimino)propyl]cyclopropane-1-carboxylic acid
SMILESCC(C[C@H]1[C@@H](C(=O)O)C1(C)C)=NOCC(C)C
InChIInChI=1S/C13H23NO3/c1-8(2)7-17-14-9(3)6-10-11(12(15)16)13(10,4)5/h8,10-11H,6-7H2,1-5H3,(H,15,16)/t10-,11-/m0/s1
InChIKeyQEZYKOSSNDLDLV-QWRGUYRKSA-N
XLogP2.78
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-3-[(E)-2-methylpropoxyiminomethyl]cyclopropane-1-carboxylic acid
CID 12926829
2,2-dimethyl-3-[(Z)-2-methylpropoxyiminomethyl]cyclopropane-1-carboxylic acid
CID 88709106
trans-(1R,3S)-3-(carboxymethyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 15559668
3-(3-acetyloxypropyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 174743906
3-(ethoxymethyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 13457409
2,2-dimethyl-3-(propoxymethyl)cyclopropane-1-carboxylic acid
CID 13457411
cis-(1S,3S)-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylic acid;hydrochloride
CID 70378229
1-[(E)-butan-2-ylideneamino]oxypropan-2-ol
CID 18931756
trans-(1R,3S)-3-(2-chloro-3,3,3-trifluoropropyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 22820052
acetic acid;2-methyl-1-(2-methylpropoxy)propane
CID 87879635
3-(2-chloroethoxy)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 57250732
trans-(1R,3S)-2,2-dimethyl-3-(2-methylpentoxyiminomethyl)cyclopropane-1-carboxylic acid
CID 173439114

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-2,2-dimethyl-3-[2-(2-methylpropoxyimino)propyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,3S)-2,2-dimethyl-3-[2-(2-methylpropoxyimino)propyl]cyclopropane-1-carboxylic acid (CID 88774928) is trans-(1R,3S)-2,2-dimethyl-3-[2-(2-methylpropoxyimino)propyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3S)-2,2-dimethyl-3-[2-(2-methylpropoxyimino)propyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3S)-2,2-dimethyl-3-[2-(2-methylpropoxyimino)propyl]cyclopropane-1-carboxylic acid is CC(C[C@H]1[C@@H](C(=O)O)C1(C)C)=NOCC(C)C.
What is the InChIKey of trans-(1R,3S)-2,2-dimethyl-3-[2-(2-methylpropoxyimino)propyl]cyclopropane-1-carboxylic acid?
The InChIKey is QEZYKOSSNDLDLV-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H23NO3/c1-8(2)7-17-14-9(3)6-10-11(12(15)16)13(10,4)5/h8,10-11H,6-7H2,1-5H3,(H,15,16)/t10-,11-/m0/s1.
What are the key properties of trans-(1R,3S)-2,2-dimethyl-3-[2-(2-methylpropoxyimino)propyl]cyclopropane-1-carboxylic acid?
trans-(1R,3S)-2,2-dimethyl-3-[2-(2-methylpropoxyimino)propyl]cyclopropane-1-carboxylic acid has a molecular weight of 241.33 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S)-2,2-dimethyl-3-[2-(2-methylpropoxyimino)propyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 88774928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).