hexyl 7-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate

C22H38O5 — CID 21413565

IUPAChexyl 7-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate
SMILESCCCCCCOC(=O)CCCCCCC1=CC(OC(C)(C)OC)CC1=O
InChIInChI=1S/C22H38O5/c1-5-6-7-12-15-26-21(24)14-11-9-8-10-13-18-16-19(17-20(18)23)27-22(2,3)25-4/h16,19H,5-15,17H2,1-4H3
InChIKeyLHMQTBDLGVUCCS-UHFFFAOYSA-N
MW382.54 g/mol
LogP5.12
Rot. Bonds15

About hexyl 7-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate

hexyl 7-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate (PubChem CID 21413565) has the molecular formula C22H38O5 and a molecular weight of 382.54 g/mol. Its IUPAC name is hexyl 7-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate.

Molecular Properties

Compound Namehexyl 7-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate
PubChem CID21413565
Molecular FormulaC22H38O5
Molecular Weight382.54 g/mol
Exact Mass382.27
IUPAC Namehexyl 7-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate
SMILESCCCCCCOC(=O)CCCCCCC1=CC(OC(C)(C)OC)CC1=O
InChIInChI=1S/C22H38O5/c1-5-6-7-12-15-26-21(24)14-11-9-8-10-13-18-16-19(17-20(18)23)27-22(2,3)25-4/h16,19H,5-15,17H2,1-4H3
InChIKeyLHMQTBDLGVUCCS-UHFFFAOYSA-N
XLogP5.12
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.54
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze hexyl 7-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of hexyl 7-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate?
The IUPAC name of hexyl 7-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate (CID 21413565) is hexyl 7-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate.
What is the SMILES notation for hexyl 7-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate?
The canonical SMILES for hexyl 7-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate is CCCCCCOC(=O)CCCCCCC1=CC(OC(C)(C)OC)CC1=O.
What is the InChIKey of hexyl 7-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate?
The InChIKey is LHMQTBDLGVUCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O5/c1-5-6-7-12-15-26-21(24)14-11-9-8-10-13-18-16-19(17-20(18)23)27-22(2,3)25-4/h16,19H,5-15,17H2,1-4H3.
What are the key properties of hexyl 7-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate?
hexyl 7-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate has a molecular weight of 382.54 g/mol, XLogP of 5.12, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 7-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate is sourced from PubChem (CID 21413565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).