hexyl 9-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]nonanoate

C24H42O5 — CID 21413601

IUPAChexyl 9-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]nonanoate
SMILESCCCCCCOC(=O)CCCCCCCCC1=CC(OC(C)(C)OC)CC1=O
InChIInChI=1S/C24H42O5/c1-5-6-7-14-17-28-23(26)16-13-11-9-8-10-12-15-20-18-21(19-22(20)25)29-24(2,3)27-4/h18,21H,5-17,19H2,1-4H3
InChIKeyLGPVTLRCWHXMIL-UHFFFAOYSA-N
MW410.60 g/mol
LogP5.90
Rot. Bonds17

About hexyl 9-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]nonanoate

hexyl 9-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]nonanoate (PubChem CID 21413601) has the molecular formula C24H42O5 and a molecular weight of 410.60 g/mol. Its IUPAC name is hexyl 9-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]nonanoate.

Molecular Properties

Compound Namehexyl 9-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]nonanoate
PubChem CID21413601
Molecular FormulaC24H42O5
Molecular Weight410.60 g/mol
Exact Mass410.30
IUPAC Namehexyl 9-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]nonanoate
SMILESCCCCCCOC(=O)CCCCCCCCC1=CC(OC(C)(C)OC)CC1=O
InChIInChI=1S/C24H42O5/c1-5-6-7-14-17-28-23(26)16-13-11-9-8-10-12-15-20-18-21(19-22(20)25)29-24(2,3)27-4/h18,21H,5-17,19H2,1-4H3
InChIKeyLGPVTLRCWHXMIL-UHFFFAOYSA-N
XLogP5.90
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.60
LogP ≤ 55.90
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'}

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Frequently Asked Questions

What is the IUPAC name of hexyl 9-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]nonanoate?
The IUPAC name of hexyl 9-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]nonanoate (CID 21413601) is hexyl 9-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]nonanoate.
What is the SMILES notation for hexyl 9-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]nonanoate?
The canonical SMILES for hexyl 9-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]nonanoate is CCCCCCOC(=O)CCCCCCCCC1=CC(OC(C)(C)OC)CC1=O.
What is the InChIKey of hexyl 9-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]nonanoate?
The InChIKey is LGPVTLRCWHXMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O5/c1-5-6-7-14-17-28-23(26)16-13-11-9-8-10-12-15-20-18-21(19-22(20)25)29-24(2,3)27-4/h18,21H,5-17,19H2,1-4H3.
What are the key properties of hexyl 9-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]nonanoate?
hexyl 9-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]nonanoate has a molecular weight of 410.60 g/mol, XLogP of 5.90, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 9-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]nonanoate is sourced from PubChem (CID 21413601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).