(1R)-3-[(1Z)-2-cyanobuta-1,3-dienyl]-1,2,2-trimethylcyclopropane-1-carboxylic acid

C12H15NO2 — CID 89485167

IUPAC(1R)-3-[(1Z)-2-cyanobuta-1,3-dienyl]-1,2,2-trimethylcyclopropane-1-carboxylic acid
SMILESC=C/C(C#N)=C/C1C(C)(C)[C@]1(C)C(=O)O
InChIInChI=1S/C12H15NO2/c1-5-8(7-13)6-9-11(2,3)12(9,4)10(14)15/h5-6,9H,1H2,2-4H3,(H,14,15)/b8-6-/t9?,12-/m0/s1
InChIKeyIUQPIRWZIRQRIJ-SRFXBMIHSA-N
MW205.26 g/mol
LogP2.37
Rot. Bonds3

About (1R)-3-[(1Z)-2-cyanobuta-1,3-dienyl]-1,2,2-trimethylcyclopropane-1-carboxylic acid

(1R)-3-[(1Z)-2-cyanobuta-1,3-dienyl]-1,2,2-trimethylcyclopropane-1-carboxylic acid (PubChem CID 89485167) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is (1R)-3-[(1Z)-2-cyanobuta-1,3-dienyl]-1,2,2-trimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(1R)-3-[(1Z)-2-cyanobuta-1,3-dienyl]-1,2,2-trimethylcyclopropane-1-carboxylic acid
PubChem CID89485167
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name(1R)-3-[(1Z)-2-cyanobuta-1,3-dienyl]-1,2,2-trimethylcyclopropane-1-carboxylic acid
SMILESC=C/C(C#N)=C/C1C(C)(C)[C@]1(C)C(=O)O
InChIInChI=1S/C12H15NO2/c1-5-8(7-13)6-9-11(2,3)12(9,4)10(14)15/h5-6,9H,1H2,2-4H3,(H,14,15)/b8-6-/t9?,12-/m0/s1
InChIKeyIUQPIRWZIRQRIJ-SRFXBMIHSA-N
XLogP2.37
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

trans-(1S,3S)-1,2,2-trimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid
CID 18600063
(1R)-3-(2-cyanobuta-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 173498723
2-[[(1R,3R)-3-(2-hydroxyacetyl)-2,2-dimethylcyclopropyl]methylidene]but-3-enenitrile
CID 123563360
(2Z)-2-(chloromethylidene)but-3-enenitrile
CID 14047701
2-ethenyl-4-methylpenta-2,4-dienenitrile
CID 123944173
cis-(1R,3R)-3-(2-cyanopenta-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 123803802
(2E)-2-ethenyl-4-methylsulfonylpenta-2,4-dienenitrile
CID 122468637
1,2,3,4-tetramethylcyclobutane-1,2-dicarboxylic acid
CID 130020433
buta-1,3-diene;2-methylprop-2-enenitrile;prop-2-enoic acid
CID 157263560
(2E)-2-ethenyl-4-methylpenta-2,4-dienenitrile;methanamine
CID 143876446
acetic acid;prop-2-enenitrile
CID 87100572
1,2-dimethylcyclobutane-1,2,3,4-tetracarboxylic acid
CID 161314023

Frequently Asked Questions

What is the IUPAC name of (1R)-3-[(1Z)-2-cyanobuta-1,3-dienyl]-1,2,2-trimethylcyclopropane-1-carboxylic acid?
The IUPAC name of (1R)-3-[(1Z)-2-cyanobuta-1,3-dienyl]-1,2,2-trimethylcyclopropane-1-carboxylic acid (CID 89485167) is (1R)-3-[(1Z)-2-cyanobuta-1,3-dienyl]-1,2,2-trimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for (1R)-3-[(1Z)-2-cyanobuta-1,3-dienyl]-1,2,2-trimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for (1R)-3-[(1Z)-2-cyanobuta-1,3-dienyl]-1,2,2-trimethylcyclopropane-1-carboxylic acid is C=C/C(C#N)=C/C1C(C)(C)[C@]1(C)C(=O)O.
What is the InChIKey of (1R)-3-[(1Z)-2-cyanobuta-1,3-dienyl]-1,2,2-trimethylcyclopropane-1-carboxylic acid?
The InChIKey is IUQPIRWZIRQRIJ-SRFXBMIHSA-N. The full InChI is InChI=1S/C12H15NO2/c1-5-8(7-13)6-9-11(2,3)12(9,4)10(14)15/h5-6,9H,1H2,2-4H3,(H,14,15)/b8-6-/t9?,12-/m0/s1.
What are the key properties of (1R)-3-[(1Z)-2-cyanobuta-1,3-dienyl]-1,2,2-trimethylcyclopropane-1-carboxylic acid?
(1R)-3-[(1Z)-2-cyanobuta-1,3-dienyl]-1,2,2-trimethylcyclopropane-1-carboxylic acid has a molecular weight of 205.26 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-3-[(1Z)-2-cyanobuta-1,3-dienyl]-1,2,2-trimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 89485167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).