trans-(1R,3S)-2,2-dimethyl-3-(2-methylpentoxyiminomethyl)cyclopropane-1-carboxylic acid

C13H23NO3 — CID 173439114

IUPACtrans-(1R,3S)-2,2-dimethyl-3-(2-methylpentoxyiminomethyl)cyclopropane-1-carboxylic acid
SMILESCCCC(C)CON=C[C@H]1[C@@H](C(=O)O)C1(C)C
InChIInChI=1S/C13H23NO3/c1-5-6-9(2)8-17-14-7-10-11(12(15)16)13(10,3)4/h7,9-11H,5-6,8H2,1-4H3,(H,15,16)/t9?,10-,11-/m0/s1
InChIKeyWSEHOYCNKWAANG-DVRYWGNFSA-N
MW241.33 g/mol
LogP2.78
Rot. Bonds7

About trans-(1R,3S)-2,2-dimethyl-3-(2-methylpentoxyiminomethyl)cyclopropane-1-carboxylic acid

trans-(1R,3S)-2,2-dimethyl-3-(2-methylpentoxyiminomethyl)cyclopropane-1-carboxylic acid (PubChem CID 173439114) 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-methylpentoxyiminomethyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3S)-2,2-dimethyl-3-(2-methylpentoxyiminomethyl)cyclopropane-1-carboxylic acid
PubChem CID173439114
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Nametrans-(1R,3S)-2,2-dimethyl-3-(2-methylpentoxyiminomethyl)cyclopropane-1-carboxylic acid
SMILESCCCC(C)CON=C[C@H]1[C@@H](C(=O)O)C1(C)C
InChIInChI=1S/C13H23NO3/c1-5-6-9(2)8-17-14-7-10-11(12(15)16)13(10,3)4/h7,9-11H,5-6,8H2,1-4H3,(H,15,16)/t9?,10-,11-/m0/s1
InChIKeyWSEHOYCNKWAANG-DVRYWGNFSA-N
XLogP2.78
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
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

cis-(1R,3R)-3-(butan-2-yloxyiminomethyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 88772166
cis-(1R,3R)-2,2-dimethyl-3-[(3E)-2-methyl-3-propoxyiminoprop-1-enyl]cyclopropane-1-carboxylic acid
CID 87400727
2,2-dimethyl-3-[3-(1-oxopropan-2-yloxy)prop-1-enyl]cyclopropane-1-carboxylic acid
CID 173425854
3-[(Z)-3-(2,3-dimethylbutoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 70523319
ethyl 3-(methoxyiminomethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 149163256
cis-(1R,3R)-2,2-dimethyl-3-[(3E)-2-methyl-3-prop-2-ynoxyiminoprop-1-enyl]cyclopropane-1-carboxylic acid
CID 87401301
2-methylpentyl carbonofluoridate
CID 175528242
(1R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 67527424
3-(3-ethoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid;hydrochloride
CID 70304838
trans-(1S,3S)-3-[(E)-2-chloro-3-oxo-3-propoxyprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 152750559
trans-[cyano-(3-phenoxyphenyl)methyl] (1R,3S)-2,2-dimethyl-3-(2-methylpropoxyiminomethyl)cyclopropane-1-carboxylate
CID 54144306
trans-(1S,3R)-3-[(Z)-2-carboxyethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 70394950

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-2,2-dimethyl-3-(2-methylpentoxyiminomethyl)cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,3S)-2,2-dimethyl-3-(2-methylpentoxyiminomethyl)cyclopropane-1-carboxylic acid (CID 173439114) is trans-(1R,3S)-2,2-dimethyl-3-(2-methylpentoxyiminomethyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3S)-2,2-dimethyl-3-(2-methylpentoxyiminomethyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3S)-2,2-dimethyl-3-(2-methylpentoxyiminomethyl)cyclopropane-1-carboxylic acid is CCCC(C)CON=C[C@H]1[C@@H](C(=O)O)C1(C)C.
What is the InChIKey of trans-(1R,3S)-2,2-dimethyl-3-(2-methylpentoxyiminomethyl)cyclopropane-1-carboxylic acid?
The InChIKey is WSEHOYCNKWAANG-DVRYWGNFSA-N. The full InChI is InChI=1S/C13H23NO3/c1-5-6-9(2)8-17-14-7-10-11(12(15)16)13(10,3)4/h7,9-11H,5-6,8H2,1-4H3,(H,15,16)/t9?,10-,11-/m0/s1.
What are the key properties of trans-(1R,3S)-2,2-dimethyl-3-(2-methylpentoxyiminomethyl)cyclopropane-1-carboxylic acid?
trans-(1R,3S)-2,2-dimethyl-3-(2-methylpentoxyiminomethyl)cyclopropane-1-carboxylic acid has a molecular weight of 241.33 g/mol, XLogP of 2.78, 7 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-methylpentoxyiminomethyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 173439114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).