6-chlorohexyl cyclopenta-2,4-diene-1-carboxylate

C12H17ClO2 — CID 102127408

IUPAC6-chlorohexyl cyclopenta-2,4-diene-1-carboxylate
SMILESO=C(OCCCCCCCl)C1C=CC=C1
InChIInChI=1S/C12H17ClO2/c13-9-5-1-2-6-10-15-12(14)11-7-3-4-8-11/h3-4,7-8,11H,1-2,5-6,9-10H2
InChIKeyMIAJBOPQWQFYOU-UHFFFAOYSA-N
MW228.72 g/mol
LogP3.07
Rot. Bonds7

About 6-chlorohexyl cyclopenta-2,4-diene-1-carboxylate

6-chlorohexyl cyclopenta-2,4-diene-1-carboxylate (PubChem CID 102127408) has the molecular formula C12H17ClO2 and a molecular weight of 228.72 g/mol. Its IUPAC name is 6-chlorohexyl cyclopenta-2,4-diene-1-carboxylate.

Molecular Properties

Compound Name6-chlorohexyl cyclopenta-2,4-diene-1-carboxylate
PubChem CID102127408
Molecular FormulaC12H17ClO2
Molecular Weight228.72 g/mol
Exact Mass228.09
IUPAC Name6-chlorohexyl cyclopenta-2,4-diene-1-carboxylate
SMILESO=C(OCCCCCCCl)C1C=CC=C1
InChIInChI=1S/C12H17ClO2/c13-9-5-1-2-6-10-15-12(14)11-7-3-4-8-11/h3-4,7-8,11H,1-2,5-6,9-10H2
InChIKeyMIAJBOPQWQFYOU-UHFFFAOYSA-N
XLogP3.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.72
LogP ≤ 53.07
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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Related Compounds

Hexyl cyclopenta-2,4-diene-1-carboxylate
CID 102502726
6-chlorohexyl (Z)-2-methylidenepent-3-enoate
CID 142848273

Frequently Asked Questions

What is the IUPAC name of 6-chlorohexyl cyclopenta-2,4-diene-1-carboxylate?
The IUPAC name of 6-chlorohexyl cyclopenta-2,4-diene-1-carboxylate (CID 102127408) is 6-chlorohexyl cyclopenta-2,4-diene-1-carboxylate.
What is the SMILES notation for 6-chlorohexyl cyclopenta-2,4-diene-1-carboxylate?
The canonical SMILES for 6-chlorohexyl cyclopenta-2,4-diene-1-carboxylate is O=C(OCCCCCCCl)C1C=CC=C1.
What is the InChIKey of 6-chlorohexyl cyclopenta-2,4-diene-1-carboxylate?
The InChIKey is MIAJBOPQWQFYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO2/c13-9-5-1-2-6-10-15-12(14)11-7-3-4-8-11/h3-4,7-8,11H,1-2,5-6,9-10H2.
What are the key properties of 6-chlorohexyl cyclopenta-2,4-diene-1-carboxylate?
6-chlorohexyl cyclopenta-2,4-diene-1-carboxylate has a molecular weight of 228.72 g/mol, XLogP of 3.07, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chlorohexyl cyclopenta-2,4-diene-1-carboxylate is sourced from PubChem (CID 102127408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).