trans-(1R,3S)-3-(butoxyiminomethyl)-2,2-dimethylcyclopropane-1-carboxylic acid

C11H19NO3 — CID 88738359

IUPACtrans-(1R,3S)-3-(butoxyiminomethyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCCCCON=C[C@H]1[C@@H](C(=O)O)C1(C)C
InChIInChI=1S/C11H19NO3/c1-4-5-6-15-12-7-8-9(10(13)14)11(8,2)3/h7-9H,4-6H2,1-3H3,(H,13,14)/t8-,9-/m0/s1
InChIKeyCDILYZJXXZLVRA-IUCAKERBSA-N
MW213.28 g/mol
LogP2.15
Rot. Bonds6

About trans-(1R,3S)-3-(butoxyiminomethyl)-2,2-dimethylcyclopropane-1-carboxylic acid

trans-(1R,3S)-3-(butoxyiminomethyl)-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 88738359) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is trans-(1R,3S)-3-(butoxyiminomethyl)-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3S)-3-(butoxyiminomethyl)-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID88738359
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Nametrans-(1R,3S)-3-(butoxyiminomethyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCCCCON=C[C@H]1[C@@H](C(=O)O)C1(C)C
InChIInChI=1S/C11H19NO3/c1-4-5-6-15-12-7-8-9(10(13)14)11(8,2)3/h7-9H,4-6H2,1-3H3,(H,13,14)/t8-,9-/m0/s1
InChIKeyCDILYZJXXZLVRA-IUCAKERBSA-N
XLogP2.15
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze trans-(1R,3S)-3-(butoxyiminomethyl)-2,2-dimethylcyclopropane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

trans-(1R,3S)-2,2-dimethyl-3-(2-methylpentoxyiminomethyl)cyclopropane-1-carboxylic acid
CID 173439114
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
cis-(1R,3R)-2,2-dimethyl-3-[(3E)-2-methyl-3-propoxyiminoprop-1-enyl]cyclopropane-1-carboxylic acid
CID 87400727
cis-(1R,3R)-3-(butan-2-yloxyiminomethyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 88772166
cis-(1R,3R)-3-(3-ethoxyimino-2-methylprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 91164593
trans-(1R,3S)-3-(cyclobutyloxyiminomethyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 54219780
cis-(1S,3S)-3-[(Z)-but-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 139891472
(2E)-2-butoxyiminoacetic acid
CID 88725483
butyl 3-formyl-2,2-dimethylcyclopropane-1-carboxylate
CID 23073779
trans-(1S,3S)-3-[(E)-2-chloro-3-oxo-3-propoxyprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 152750559
ethyl 3-(methoxyiminomethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 149163256

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-3-(butoxyiminomethyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,3S)-3-(butoxyiminomethyl)-2,2-dimethylcyclopropane-1-carboxylic acid (CID 88738359) is trans-(1R,3S)-3-(butoxyiminomethyl)-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3S)-3-(butoxyiminomethyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3S)-3-(butoxyiminomethyl)-2,2-dimethylcyclopropane-1-carboxylic acid is CCCCON=C[C@H]1[C@@H](C(=O)O)C1(C)C.
What is the InChIKey of trans-(1R,3S)-3-(butoxyiminomethyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is CDILYZJXXZLVRA-IUCAKERBSA-N. The full InChI is InChI=1S/C11H19NO3/c1-4-5-6-15-12-7-8-9(10(13)14)11(8,2)3/h7-9H,4-6H2,1-3H3,(H,13,14)/t8-,9-/m0/s1.
What are the key properties of trans-(1R,3S)-3-(butoxyiminomethyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
trans-(1R,3S)-3-(butoxyiminomethyl)-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 213.28 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S)-3-(butoxyiminomethyl)-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 88738359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).