2-chloro-5-(6-methoxy-7-oxohept-6-enylidene)-4-oct-2-enylcyclopent-2-en-1-one

C21H29ClO3 — CID 173399715

IUPAC2-chloro-5-(6-methoxy-7-oxohept-6-enylidene)-4-oct-2-enylcyclopent-2-en-1-one
SMILESCCCCCC=CCC1C=C(Cl)C(=O)C1=CCCCCC(=C=O)OC
InChIInChI=1S/C21H29ClO3/c1-3-4-5-6-7-9-12-17-15-20(22)21(24)19(17)14-11-8-10-13-18(16-23)25-2/h7,9,14-15,17H,3-6,8,10-13H2,1-2H3
InChIKeyAAXLBJOZXAKBHC-UHFFFAOYSA-N
MW364.91 g/mol
LogP5.68
Rot. Bonds12

About 2-chloro-5-(6-methoxy-7-oxohept-6-enylidene)-4-oct-2-enylcyclopent-2-en-1-one

2-chloro-5-(6-methoxy-7-oxohept-6-enylidene)-4-oct-2-enylcyclopent-2-en-1-one (PubChem CID 173399715) has the molecular formula C21H29ClO3 and a molecular weight of 364.91 g/mol. Its IUPAC name is 2-chloro-5-(6-methoxy-7-oxohept-6-enylidene)-4-oct-2-enylcyclopent-2-en-1-one.

Molecular Properties

Compound Name2-chloro-5-(6-methoxy-7-oxohept-6-enylidene)-4-oct-2-enylcyclopent-2-en-1-one
PubChem CID173399715
Molecular FormulaC21H29ClO3
Molecular Weight364.91 g/mol
Exact Mass364.18
IUPAC Name2-chloro-5-(6-methoxy-7-oxohept-6-enylidene)-4-oct-2-enylcyclopent-2-en-1-one
SMILESCCCCCC=CCC1C=C(Cl)C(=O)C1=CCCCCC(=C=O)OC
InChIInChI=1S/C21H29ClO3/c1-3-4-5-6-7-9-12-17-15-20(22)21(24)19(17)14-11-8-10-13-18(16-23)25-2/h7,9,14-15,17H,3-6,8,10-13H2,1-2H3
InChIKeyAAXLBJOZXAKBHC-UHFFFAOYSA-N
XLogP5.68
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.91
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(6-methoxy-7-oxohept-6-enylidene)-4-oct-2-enylcyclopent-2-en-1-one?
The IUPAC name of 2-chloro-5-(6-methoxy-7-oxohept-6-enylidene)-4-oct-2-enylcyclopent-2-en-1-one (CID 173399715) is 2-chloro-5-(6-methoxy-7-oxohept-6-enylidene)-4-oct-2-enylcyclopent-2-en-1-one.
What is the SMILES notation for 2-chloro-5-(6-methoxy-7-oxohept-6-enylidene)-4-oct-2-enylcyclopent-2-en-1-one?
The canonical SMILES for 2-chloro-5-(6-methoxy-7-oxohept-6-enylidene)-4-oct-2-enylcyclopent-2-en-1-one is CCCCCC=CCC1C=C(Cl)C(=O)C1=CCCCCC(=C=O)OC.
What is the InChIKey of 2-chloro-5-(6-methoxy-7-oxohept-6-enylidene)-4-oct-2-enylcyclopent-2-en-1-one?
The InChIKey is AAXLBJOZXAKBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClO3/c1-3-4-5-6-7-9-12-17-15-20(22)21(24)19(17)14-11-8-10-13-18(16-23)25-2/h7,9,14-15,17H,3-6,8,10-13H2,1-2H3.
What are the key properties of 2-chloro-5-(6-methoxy-7-oxohept-6-enylidene)-4-oct-2-enylcyclopent-2-en-1-one?
2-chloro-5-(6-methoxy-7-oxohept-6-enylidene)-4-oct-2-enylcyclopent-2-en-1-one has a molecular weight of 364.91 g/mol, XLogP of 5.68, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(6-methoxy-7-oxohept-6-enylidene)-4-oct-2-enylcyclopent-2-en-1-one is sourced from PubChem (CID 173399715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).