2-chloro-5-cyano-2-pentyl-1,3-dioxane-5-carboxylic acid

C11H16ClNO4 — CID 57254125

IUPAC2-chloro-5-cyano-2-pentyl-1,3-dioxane-5-carboxylic acid
SMILESCCCCCC1(Cl)OCC(C#N)(C(=O)O)CO1
InChIInChI=1S/C11H16ClNO4/c1-2-3-4-5-11(12)16-7-10(6-13,8-17-11)9(14)15/h2-5,7-8H2,1H3,(H,14,15)
InChIKeyBBAOOSBNHCXEBY-UHFFFAOYSA-N
MW261.70 g/mol
LogP2.10
Rot. Bonds5

About 2-chloro-5-cyano-2-pentyl-1,3-dioxane-5-carboxylic acid

2-chloro-5-cyano-2-pentyl-1,3-dioxane-5-carboxylic acid (PubChem CID 57254125) has the molecular formula C11H16ClNO4 and a molecular weight of 261.70 g/mol. Its IUPAC name is 2-chloro-5-cyano-2-pentyl-1,3-dioxane-5-carboxylic acid.

Molecular Properties

Compound Name2-chloro-5-cyano-2-pentyl-1,3-dioxane-5-carboxylic acid
PubChem CID57254125
Molecular FormulaC11H16ClNO4
Molecular Weight261.70 g/mol
Exact Mass261.08
IUPAC Name2-chloro-5-cyano-2-pentyl-1,3-dioxane-5-carboxylic acid
SMILESCCCCCC1(Cl)OCC(C#N)(C(=O)O)CO1
InChIInChI=1S/C11H16ClNO4/c1-2-3-4-5-11(12)16-7-10(6-13,8-17-11)9(14)15/h2-5,7-8H2,1H3,(H,14,15)
InChIKeyBBAOOSBNHCXEBY-UHFFFAOYSA-N
XLogP2.10
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.70
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-nonylcyclopropane-1-carboxylic acid
CID 54124337
3-dodecyloxolane-3-carboxylic acid
CID 63402957
1-(1-octylcyclopropyl)ethanone
CID 22042371
1-nonylcyclooctane-1-carboxylic acid
CID 80609308
1-octylcyclononane-1-carboxylic acid
CID 71245674
1-cyano-3-propylcyclobutane-1-carboxylic acid
CID 65014143
2-hexadecyl-1,3-dioxonane-2-carboxylic acid
CID 54368501
1-(2-pentyl-1,3-dioxolan-2-yl)cyclopropane-1-carboxylic acid
CID 22042438
[(2S)-2-tetradecyloxiran-2-yl]methanol
CID 11032940
[(2S)-2-octyloxiran-2-yl]methanol
CID 11041465
2-hexyloxirane-2-carboxylate
CID 18406129
2-[(Z)-hexadec-7-enyl]oxetane-2-carboxylic acid
CID 69411917

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-cyano-2-pentyl-1,3-dioxane-5-carboxylic acid?
The IUPAC name of 2-chloro-5-cyano-2-pentyl-1,3-dioxane-5-carboxylic acid (CID 57254125) is 2-chloro-5-cyano-2-pentyl-1,3-dioxane-5-carboxylic acid.
What is the SMILES notation for 2-chloro-5-cyano-2-pentyl-1,3-dioxane-5-carboxylic acid?
The canonical SMILES for 2-chloro-5-cyano-2-pentyl-1,3-dioxane-5-carboxylic acid is CCCCCC1(Cl)OCC(C#N)(C(=O)O)CO1.
What is the InChIKey of 2-chloro-5-cyano-2-pentyl-1,3-dioxane-5-carboxylic acid?
The InChIKey is BBAOOSBNHCXEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO4/c1-2-3-4-5-11(12)16-7-10(6-13,8-17-11)9(14)15/h2-5,7-8H2,1H3,(H,14,15).
What are the key properties of 2-chloro-5-cyano-2-pentyl-1,3-dioxane-5-carboxylic acid?
2-chloro-5-cyano-2-pentyl-1,3-dioxane-5-carboxylic acid has a molecular weight of 261.70 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-cyano-2-pentyl-1,3-dioxane-5-carboxylic acid is sourced from PubChem (CID 57254125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).