ethyl 2-(8-chlorooctyl)cyclopropane-1-carboxylate

C14H25ClO2 — CID 139889614

IUPACethyl 2-(8-chlorooctyl)cyclopropane-1-carboxylate
SMILESCCOC(=O)C1CC1CCCCCCCCCl
InChIInChI=1S/C14H25ClO2/c1-2-17-14(16)13-11-12(13)9-7-5-3-4-6-8-10-15/h12-13H,2-11H2,1H3
InChIKeyLCMIQDYXFDEVQH-UHFFFAOYSA-N
MW260.80 g/mol
LogP4.16
Rot. Bonds10

About ethyl 2-(8-chlorooctyl)cyclopropane-1-carboxylate

ethyl 2-(8-chlorooctyl)cyclopropane-1-carboxylate (PubChem CID 139889614) has the molecular formula C14H25ClO2 and a molecular weight of 260.80 g/mol. Its IUPAC name is ethyl 2-(8-chlorooctyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-(8-chlorooctyl)cyclopropane-1-carboxylate
PubChem CID139889614
Molecular FormulaC14H25ClO2
Molecular Weight260.80 g/mol
Exact Mass260.15
IUPAC Nameethyl 2-(8-chlorooctyl)cyclopropane-1-carboxylate
SMILESCCOC(=O)C1CC1CCCCCCCCCl
InChIInChI=1S/C14H25ClO2/c1-2-17-14(16)13-11-12(13)9-7-5-3-4-6-8-10-15/h12-13H,2-11H2,1H3
InChIKeyLCMIQDYXFDEVQH-UHFFFAOYSA-N
XLogP4.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.80
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(8-chlorooctyl)cyclopropane-1-carboxylate?
The IUPAC name of ethyl 2-(8-chlorooctyl)cyclopropane-1-carboxylate (CID 139889614) is ethyl 2-(8-chlorooctyl)cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 2-(8-chlorooctyl)cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 2-(8-chlorooctyl)cyclopropane-1-carboxylate is CCOC(=O)C1CC1CCCCCCCCCl.
What is the InChIKey of ethyl 2-(8-chlorooctyl)cyclopropane-1-carboxylate?
The InChIKey is LCMIQDYXFDEVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25ClO2/c1-2-17-14(16)13-11-12(13)9-7-5-3-4-6-8-10-15/h12-13H,2-11H2,1H3.
What are the key properties of ethyl 2-(8-chlorooctyl)cyclopropane-1-carboxylate?
ethyl 2-(8-chlorooctyl)cyclopropane-1-carboxylate has a molecular weight of 260.80 g/mol, XLogP of 4.16, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(8-chlorooctyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 139889614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).