methyl 7-[(3R)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]hept-6-enoate

C18H26O5 — CID 70600436

IUPACmethyl 7-[(3R)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]hept-6-enoate
SMILESCOC(=O)CCCCC=CC1=C[C@H](OC2CCCCO2)CC1=O
InChIInChI=1S/C18H26O5/c1-21-17(20)9-5-3-2-4-8-14-12-15(13-16(14)19)23-18-10-6-7-11-22-18/h4,8,12,15,18H,2-3,5-7,9-11,13H2,1H3/t15-,18?/m0/s1
InChIKeyHQGBPLGMBNPBMQ-BUSXIPJBSA-N
MW322.40 g/mol
LogP3.09
Rot. Bonds8

About methyl 7-[(3R)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]hept-6-enoate

methyl 7-[(3R)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]hept-6-enoate (PubChem CID 70600436) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is methyl 7-[(3R)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]hept-6-enoate.

Molecular Properties

Compound Namemethyl 7-[(3R)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]hept-6-enoate
PubChem CID70600436
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Namemethyl 7-[(3R)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]hept-6-enoate
SMILESCOC(=O)CCCCC=CC1=C[C@H](OC2CCCCO2)CC1=O
InChIInChI=1S/C18H26O5/c1-21-17(20)9-5-3-2-4-8-14-12-15(13-16(14)19)23-18-10-6-7-11-22-18/h4,8,12,15,18H,2-3,5-7,9-11,13H2,1H3/t15-,18?/m0/s1
InChIKeyHQGBPLGMBNPBMQ-BUSXIPJBSA-N
XLogP3.09
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(3R)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]hept-6-enoate?
The IUPAC name of methyl 7-[(3R)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]hept-6-enoate (CID 70600436) is methyl 7-[(3R)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]hept-6-enoate.
What is the SMILES notation for methyl 7-[(3R)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]hept-6-enoate?
The canonical SMILES for methyl 7-[(3R)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]hept-6-enoate is COC(=O)CCCCC=CC1=C[C@H](OC2CCCCO2)CC1=O.
What is the InChIKey of methyl 7-[(3R)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]hept-6-enoate?
The InChIKey is HQGBPLGMBNPBMQ-BUSXIPJBSA-N. The full InChI is InChI=1S/C18H26O5/c1-21-17(20)9-5-3-2-4-8-14-12-15(13-16(14)19)23-18-10-6-7-11-22-18/h4,8,12,15,18H,2-3,5-7,9-11,13H2,1H3/t15-,18?/m0/s1.
What are the key properties of methyl 7-[(3R)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]hept-6-enoate?
methyl 7-[(3R)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]hept-6-enoate has a molecular weight of 322.40 g/mol, XLogP of 3.09, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(3R)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]hept-6-enoate is sourced from PubChem (CID 70600436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).