3-[(Z)-2-cyano-4-ethyloct-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C17H27NO2 — CID 71075217

IUPAC3-[(Z)-2-cyano-4-ethyloct-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCCCCC(CC)C/C(C#N)=C/C1C(C(=O)O)C1(C)C
InChIInChI=1S/C17H27NO2/c1-5-7-8-12(6-2)9-13(11-18)10-14-15(16(19)20)17(14,3)4/h10,12,14-15H,5-9H2,1-4H3,(H,19,20)/b13-10-
InChIKeyGKYTXXNAZDMYBM-RAXLEYEMSA-N
MW277.41 g/mol
LogP4.40
Rot. Bonds8

About 3-[(Z)-2-cyano-4-ethyloct-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid

3-[(Z)-2-cyano-4-ethyloct-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 71075217) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is 3-[(Z)-2-cyano-4-ethyloct-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(Z)-2-cyano-4-ethyloct-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID71075217
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name3-[(Z)-2-cyano-4-ethyloct-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCCCCC(CC)C/C(C#N)=C/C1C(C(=O)O)C1(C)C
InChIInChI=1S/C17H27NO2/c1-5-7-8-12(6-2)9-13(11-18)10-14-15(16(19)20)17(14,3)4/h10,12,14-15H,5-9H2,1-4H3,(H,19,20)/b13-10-
InChIKeyGKYTXXNAZDMYBM-RAXLEYEMSA-N
XLogP4.40
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(Z)-2-cyano-4-ethyloct-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid with MolForge

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Related Compounds

3-(2-cyanopent-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 71074930
cis-(1S,3S)-3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 141188505
(1R)-3-(2-cyanobuta-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 173498723
cis-(1R,3R)-3-[(E)-2-cyano-2-methoxyethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 13370142
CID 170844573
CID 170844573
2-(2-ethylhexyl)oxolane-2,3,4,5-tetracarboxylic acid
CID 175483952
3-(hexan-2-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64836957
cis-(1S,3S)-3-(2,2-diaminoethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 141128564
azane;2-(2-ethylhexyl)but-2-enedioic acid
CID 173356782
zinc bis(3-ethylheptanoate)
CID 159696376
3-ethyloctanoic acid;neodymium
CID 174650378
bis(3-ethyloctanoic acid);nickel
CID 176656697

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-2-cyano-4-ethyloct-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-[(Z)-2-cyano-4-ethyloct-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 71075217) is 3-[(Z)-2-cyano-4-ethyloct-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-[(Z)-2-cyano-4-ethyloct-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-[(Z)-2-cyano-4-ethyloct-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CCCCC(CC)C/C(C#N)=C/C1C(C(=O)O)C1(C)C.
What is the InChIKey of 3-[(Z)-2-cyano-4-ethyloct-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is GKYTXXNAZDMYBM-RAXLEYEMSA-N. The full InChI is InChI=1S/C17H27NO2/c1-5-7-8-12(6-2)9-13(11-18)10-14-15(16(19)20)17(14,3)4/h10,12,14-15H,5-9H2,1-4H3,(H,19,20)/b13-10-.
What are the key properties of 3-[(Z)-2-cyano-4-ethyloct-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
3-[(Z)-2-cyano-4-ethyloct-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 277.41 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-2-cyano-4-ethyloct-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 71075217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).