3-(6-methoxy-7-oxohept-6-enylidene)-4-oct-1-enylcyclopentan-1-one

C21H32O3 — CID 173400593

IUPAC3-(6-methoxy-7-oxohept-6-enylidene)-4-oct-1-enylcyclopentan-1-one
SMILESCCCCCCC=CC1CC(=O)CC1=CCCCCC(=C=O)OC
InChIInChI=1S/C21H32O3/c1-3-4-5-6-7-9-12-18-15-20(23)16-19(18)13-10-8-11-14-21(17-22)24-2/h9,12-13,18H,3-8,10-11,14-16H2,1-2H3
InChIKeyYKSOZNPJSCAFRG-UHFFFAOYSA-N
MW332.48 g/mol
LogP5.34
Rot. Bonds12

About 3-(6-methoxy-7-oxohept-6-enylidene)-4-oct-1-enylcyclopentan-1-one

3-(6-methoxy-7-oxohept-6-enylidene)-4-oct-1-enylcyclopentan-1-one (PubChem CID 173400593) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is 3-(6-methoxy-7-oxohept-6-enylidene)-4-oct-1-enylcyclopentan-1-one.

Molecular Properties

Compound Name3-(6-methoxy-7-oxohept-6-enylidene)-4-oct-1-enylcyclopentan-1-one
PubChem CID173400593
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name3-(6-methoxy-7-oxohept-6-enylidene)-4-oct-1-enylcyclopentan-1-one
SMILESCCCCCCC=CC1CC(=O)CC1=CCCCCC(=C=O)OC
InChIInChI=1S/C21H32O3/c1-3-4-5-6-7-9-12-18-15-20(23)16-19(18)13-10-8-11-14-21(17-22)24-2/h9,12-13,18H,3-8,10-11,14-16H2,1-2H3
InChIKeyYKSOZNPJSCAFRG-UHFFFAOYSA-N
XLogP5.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.48
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

2-[(E)-hex-1-enyl]cyclopropan-1-one
CID 131236727
methyl (Z)-9-[(2R)-2-[(Z)-hexadec-7-enyl]cyclopropylidene]non-5-enoate
CID 163001014
3-oct-1-enyloxolane-2,5-dione
CID 24442
(3S)-3-[(E)-octadec-1-enyl]oxolane-2,5-dione
CID 98045012
3-[(E)-dodec-1-enyl]oxolane-2,5-dione;3-[(E)-undec-1-enyl]oxolane-2,5-dione
CID 87423856
methyl 8-(2-hex-1-enylcyclopropyl)oct-7-enoate
CID 77365865
3-undec-1-enylpyrrolidine-2,5-dione
CID 70619717
3-[(E)-hexadec-1-enyl]pyrrolidine-2,5-dione
CID 23513051
sodium;3-dodec-1-enyloxolane-2,5-dione;hydride
CID 174902776
acetyl acetate;3-oct-1-enyloxolane-2,5-dione
CID 173015921
3,4-bis(henicos-1-enyl)oxolane-2,5-dione
CID 139774485
1-[2-[2-[2-[2-[2,5-dioxo-3-[(E)-tetracont-1-enyl]pyrrolidin-1-yl]ethylamino]ethylamino]ethylamino]ethyl]-3-[(E)-hexatriacont-1-enyl]pyrrolidine-2,5-dione
CID 6441938

Frequently Asked Questions

What is the IUPAC name of 3-(6-methoxy-7-oxohept-6-enylidene)-4-oct-1-enylcyclopentan-1-one?
The IUPAC name of 3-(6-methoxy-7-oxohept-6-enylidene)-4-oct-1-enylcyclopentan-1-one (CID 173400593) is 3-(6-methoxy-7-oxohept-6-enylidene)-4-oct-1-enylcyclopentan-1-one.
What is the SMILES notation for 3-(6-methoxy-7-oxohept-6-enylidene)-4-oct-1-enylcyclopentan-1-one?
The canonical SMILES for 3-(6-methoxy-7-oxohept-6-enylidene)-4-oct-1-enylcyclopentan-1-one is CCCCCCC=CC1CC(=O)CC1=CCCCCC(=C=O)OC.
What is the InChIKey of 3-(6-methoxy-7-oxohept-6-enylidene)-4-oct-1-enylcyclopentan-1-one?
The InChIKey is YKSOZNPJSCAFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O3/c1-3-4-5-6-7-9-12-18-15-20(23)16-19(18)13-10-8-11-14-21(17-22)24-2/h9,12-13,18H,3-8,10-11,14-16H2,1-2H3.
What are the key properties of 3-(6-methoxy-7-oxohept-6-enylidene)-4-oct-1-enylcyclopentan-1-one?
3-(6-methoxy-7-oxohept-6-enylidene)-4-oct-1-enylcyclopentan-1-one has a molecular weight of 332.48 g/mol, XLogP of 5.34, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methoxy-7-oxohept-6-enylidene)-4-oct-1-enylcyclopentan-1-one is sourced from PubChem (CID 173400593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).