2-hexoxyethyl 1-pyridin-4-ylcyclopropane-1-carboxylate

C17H25NO3 — CID 166283987

IUPAC2-hexoxyethyl 1-pyridin-4-ylcyclopropane-1-carboxylate
SMILESCCCCCCOCCOC(=O)C1(c2ccncc2)CC1
InChIInChI=1S/C17H25NO3/c1-2-3-4-5-12-20-13-14-21-16(19)17(8-9-17)15-6-10-18-11-7-15/h6-7,10-11H,2-5,8-9,12-14H2,1H3
InChIKeyAGWPPHHOPIBCRG-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.25
Rot. Bonds10

About 2-hexoxyethyl 1-pyridin-4-ylcyclopropane-1-carboxylate

2-hexoxyethyl 1-pyridin-4-ylcyclopropane-1-carboxylate (PubChem CID 166283987) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-hexoxyethyl 1-pyridin-4-ylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name2-hexoxyethyl 1-pyridin-4-ylcyclopropane-1-carboxylate
PubChem CID166283987
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name2-hexoxyethyl 1-pyridin-4-ylcyclopropane-1-carboxylate
SMILESCCCCCCOCCOC(=O)C1(c2ccncc2)CC1
InChIInChI=1S/C17H25NO3/c1-2-3-4-5-12-20-13-14-21-16(19)17(8-9-17)15-6-10-18-11-7-15/h6-7,10-11H,2-5,8-9,12-14H2,1H3
InChIKeyAGWPPHHOPIBCRG-UHFFFAOYSA-N
XLogP3.25
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 1-(4-fluorophenyl)cyclopropane-1-carboxylate
CID 112725171
butyl 1-phenylcyclobutane-1-carboxylate
CID 112724955
undecyl pyridine-4-carboxylate
CID 531738
nonyl pyridine-4-carboxylate
CID 531737
2-hexoxyethyl 2-methylpropanoate
CID 88618751
pentyl pyridine-4-carboxylate
CID 531655
2-(2-decoxyethoxy)ethyl acetate
CID 526732
2-nonoxyethyl benzoate
CID 140608587
2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxycarbonyl]benzoic acid
CID 141493838
4-(dodecoxymethyl)pyridine
CID 175554630
2-[2-[2-[2-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-hydroxybenzoate
CID 156631965
2-[2-[2-[2-[2-[2-(2-nonoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-hydroxybenzoate
CID 156631984

Frequently Asked Questions

What is the IUPAC name of 2-hexoxyethyl 1-pyridin-4-ylcyclopropane-1-carboxylate?
The IUPAC name of 2-hexoxyethyl 1-pyridin-4-ylcyclopropane-1-carboxylate (CID 166283987) is 2-hexoxyethyl 1-pyridin-4-ylcyclopropane-1-carboxylate.
What is the SMILES notation for 2-hexoxyethyl 1-pyridin-4-ylcyclopropane-1-carboxylate?
The canonical SMILES for 2-hexoxyethyl 1-pyridin-4-ylcyclopropane-1-carboxylate is CCCCCCOCCOC(=O)C1(c2ccncc2)CC1.
What is the InChIKey of 2-hexoxyethyl 1-pyridin-4-ylcyclopropane-1-carboxylate?
The InChIKey is AGWPPHHOPIBCRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-2-3-4-5-12-20-13-14-21-16(19)17(8-9-17)15-6-10-18-11-7-15/h6-7,10-11H,2-5,8-9,12-14H2,1H3.
What are the key properties of 2-hexoxyethyl 1-pyridin-4-ylcyclopropane-1-carboxylate?
2-hexoxyethyl 1-pyridin-4-ylcyclopropane-1-carboxylate has a molecular weight of 291.39 g/mol, XLogP of 3.25, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexoxyethyl 1-pyridin-4-ylcyclopropane-1-carboxylate is sourced from PubChem (CID 166283987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).