cis-(1R,3R)-2,2-dimethyl-3-[(3E)-2-methyl-3-prop-2-ynoxyiminoprop-1-enyl]cyclopropane-1-carboxylic acid

C13H17NO3 — CID 87401301

IUPACcis-(1R,3R)-2,2-dimethyl-3-[(3E)-2-methyl-3-prop-2-ynoxyiminoprop-1-enyl]cyclopropane-1-carboxylic acid
SMILESC#CCO/N=C/C(C)=C[C@@H]1[C@@H](C(=O)O)C1(C)C
InChIInChI=1S/C13H17NO3/c1-5-6-17-14-8-9(2)7-10-11(12(15)16)13(10,3)4/h1,7-8,10-11H,6H2,2-4H3,(H,15,16)/b9-7?,14-8+/t10-,11+/m1/s1
InChIKeyIOOGYKCQUSLWHS-OVACXCITSA-N
MW235.28 g/mol
LogP1.93
Rot. Bonds5

About cis-(1R,3R)-2,2-dimethyl-3-[(3E)-2-methyl-3-prop-2-ynoxyiminoprop-1-enyl]cyclopropane-1-carboxylic acid

cis-(1R,3R)-2,2-dimethyl-3-[(3E)-2-methyl-3-prop-2-ynoxyiminoprop-1-enyl]cyclopropane-1-carboxylic acid (PubChem CID 87401301) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is cis-(1R,3R)-2,2-dimethyl-3-[(3E)-2-methyl-3-prop-2-ynoxyiminoprop-1-enyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3R)-2,2-dimethyl-3-[(3E)-2-methyl-3-prop-2-ynoxyiminoprop-1-enyl]cyclopropane-1-carboxylic acid
PubChem CID87401301
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Namecis-(1R,3R)-2,2-dimethyl-3-[(3E)-2-methyl-3-prop-2-ynoxyiminoprop-1-enyl]cyclopropane-1-carboxylic acid
SMILESC#CCO/N=C/C(C)=C[C@@H]1[C@@H](C(=O)O)C1(C)C
InChIInChI=1S/C13H17NO3/c1-5-6-17-14-8-9(2)7-10-11(12(15)16)13(10,3)4/h1,7-8,10-11H,6H2,2-4H3,(H,15,16)/b9-7?,14-8+/t10-,11+/m1/s1
InChIKeyIOOGYKCQUSLWHS-OVACXCITSA-N
XLogP1.93
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.93
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

cis-tert-butyl (1R,3R)-2,2-dimethyl-3-[(E,3E)-2-methyl-3-prop-2-ynoxyiminoprop-1-enyl]cyclopropane-1-carboxylate
CID 140540653
cis-(1R,3R)-3-(3-ethoxyimino-2-methylprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 91164593
cis-(1R,3R)-2,2-dimethyl-3-[(3E)-2-methyl-3-propoxyiminoprop-1-enyl]cyclopropane-1-carboxylic acid
CID 87400727
cis-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3R)-2,2-dimethyl-3-[(E,3E)-2-methyl-3-prop-2-ynoxyiminoprop-1-enyl]cyclopropane-1-carboxylate
CID 140540647
prop-2-ynyl 2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylate
CID 23158604
cis-(1R,3R)-2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid
CID 87498883
cis-(1R,3R)-2,2-dimethyl-3-(2-methylbuta-1,3-dienyl)cyclopropane-1-carboxylic acid
CID 54065526
cis-(1R,3R)-2,2-dimethyl-3-(2-methylpenta-1,3-dienyl)cyclopropane-1-carboxylic acid
CID 88778593
methyl 3-[(E,3Z)-3-acetyloxyimino-2-methylprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 89287290
3-[(E)-2-aminoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 163472369
trans-(1R,3S)-3-(butoxyiminomethyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 88738359
3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 5369966

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3R)-2,2-dimethyl-3-[(3E)-2-methyl-3-prop-2-ynoxyiminoprop-1-enyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,3R)-2,2-dimethyl-3-[(3E)-2-methyl-3-prop-2-ynoxyiminoprop-1-enyl]cyclopropane-1-carboxylic acid (CID 87401301) is cis-(1R,3R)-2,2-dimethyl-3-[(3E)-2-methyl-3-prop-2-ynoxyiminoprop-1-enyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3R)-2,2-dimethyl-3-[(3E)-2-methyl-3-prop-2-ynoxyiminoprop-1-enyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3R)-2,2-dimethyl-3-[(3E)-2-methyl-3-prop-2-ynoxyiminoprop-1-enyl]cyclopropane-1-carboxylic acid is C#CCO/N=C/C(C)=C[C@@H]1[C@@H](C(=O)O)C1(C)C.
What is the InChIKey of cis-(1R,3R)-2,2-dimethyl-3-[(3E)-2-methyl-3-prop-2-ynoxyiminoprop-1-enyl]cyclopropane-1-carboxylic acid?
The InChIKey is IOOGYKCQUSLWHS-OVACXCITSA-N. The full InChI is InChI=1S/C13H17NO3/c1-5-6-17-14-8-9(2)7-10-11(12(15)16)13(10,3)4/h1,7-8,10-11H,6H2,2-4H3,(H,15,16)/b9-7?,14-8+/t10-,11+/m1/s1.
What are the key properties of cis-(1R,3R)-2,2-dimethyl-3-[(3E)-2-methyl-3-prop-2-ynoxyiminoprop-1-enyl]cyclopropane-1-carboxylic acid?
cis-(1R,3R)-2,2-dimethyl-3-[(3E)-2-methyl-3-prop-2-ynoxyiminoprop-1-enyl]cyclopropane-1-carboxylic acid has a molecular weight of 235.28 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3R)-2,2-dimethyl-3-[(3E)-2-methyl-3-prop-2-ynoxyiminoprop-1-enyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 87401301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).