6-chlorohexyl furan-2-carboxylate

C11H15ClO3 — CID 91704997

IUPAC6-chlorohexyl furan-2-carboxylate
SMILESO=C(OCCCCCCCl)c1ccco1
InChIInChI=1S/C11H15ClO3/c12-7-3-1-2-4-8-15-11(13)10-6-5-9-14-10/h5-6,9H,1-4,7-8H2
InChIKeyCTGSPAHLWXCHLM-UHFFFAOYSA-N
MW230.69 g/mol
LogP3.24
Rot. Bonds7

About 6-chlorohexyl furan-2-carboxylate

6-chlorohexyl furan-2-carboxylate (PubChem CID 91704997) has the molecular formula C11H15ClO3 and a molecular weight of 230.69 g/mol. Its IUPAC name is 6-chlorohexyl furan-2-carboxylate.

Molecular Properties

Compound Name6-chlorohexyl furan-2-carboxylate
PubChem CID91704997
Molecular FormulaC11H15ClO3
Molecular Weight230.69 g/mol
Exact Mass230.07
IUPAC Name6-chlorohexyl furan-2-carboxylate
SMILESO=C(OCCCCCCCl)c1ccco1
InChIInChI=1S/C11H15ClO3/c12-7-3-1-2-4-8-15-11(13)10-6-5-9-14-10/h5-6,9H,1-4,7-8H2
InChIKeyCTGSPAHLWXCHLM-UHFFFAOYSA-N
XLogP3.24
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.69
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 6-chlorohexyl furan-2-carboxylate?
The IUPAC name of 6-chlorohexyl furan-2-carboxylate (CID 91704997) is 6-chlorohexyl furan-2-carboxylate.
What is the SMILES notation for 6-chlorohexyl furan-2-carboxylate?
The canonical SMILES for 6-chlorohexyl furan-2-carboxylate is O=C(OCCCCCCCl)c1ccco1.
What is the InChIKey of 6-chlorohexyl furan-2-carboxylate?
The InChIKey is CTGSPAHLWXCHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClO3/c12-7-3-1-2-4-8-15-11(13)10-6-5-9-14-10/h5-6,9H,1-4,7-8H2.
What are the key properties of 6-chlorohexyl furan-2-carboxylate?
6-chlorohexyl furan-2-carboxylate has a molecular weight of 230.69 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chlorohexyl furan-2-carboxylate is sourced from PubChem (CID 91704997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).