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

C18H26O5 — CID 54386210

IUPACmethyl 7-[3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]hept-5-enoate
SMILESCOC(=O)CCCC=CCC1=CC(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/h2,4,12,15,18H,3,5-11,13H2,1H3
InChIKeyVDKRCABVOSBFSK-UHFFFAOYSA-N
MW322.40 g/mol
LogP3.09
Rot. Bonds8

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

methyl 7-[3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]hept-5-enoate (PubChem CID 54386210) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is methyl 7-[3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]hept-5-enoate.

Molecular Properties

Compound Namemethyl 7-[3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]hept-5-enoate
PubChem CID54386210
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Namemethyl 7-[3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]hept-5-enoate
SMILESCOC(=O)CCCC=CCC1=CC(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/h2,4,12,15,18H,3,5-11,13H2,1H3
InChIKeyVDKRCABVOSBFSK-UHFFFAOYSA-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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(2S,3S,4aR,8aR)-2,3-dimethoxy-2,3-dimethyl-7-oxo-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl]methyl (E)-but-2-enoate
CID 44439783
Methyl 7-(5-oxo-3-((tetrahydro-2H-pyran-2-yl)oxy)cyclopent-1-en-1-yl)heptanoate
CID 13216833
2-(Oxan-2-yloxymethyl)cyclopent-2-en-1-one
CID 15414492
4-Acetoxy-4-methoxy-2-(3,6,9-tetradecatrienyl)-2-cyclopenten-1-one
CID 129687170
3-methyl-4-[(E)-4-(oxan-2-yloxy)but-2-enyl]cyclobut-3-ene-1,2-dione
CID 134993365
2-tert-butyl-7,7a-dihydro-6H-cyclopenta[d][1,3]dioxin-4-one
CID 548770
methyl (2E)-2-(2-methoxy-4-oxooxan-3-ylidene)acetate
CID 9990373
[4-[(2R,5S)-3-formyl-5-methoxy-2,5-dihydrofuran-2-yl]-2-methylidenebutyl] acetate
CID 10634672
2-(2-methoxy-5-oxo-2H-furan-3-yl)-2,3-dihydropyran-4-one
CID 15765575
methyl (E)-4-(oxan-2-yloxy)non-2-enoate
CID 60169689
Cyclopenta-1,3-dioxin-4(6H)-one, 2-(1,1-dimethylethyl)-7,7a-dihydro-, (2s-trans)-
CID 91694336
Cmnpd6988
CID 171119893

Frequently Asked Questions

What is the IUPAC name of methyl 7-[3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]hept-5-enoate?
The IUPAC name of methyl 7-[3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]hept-5-enoate (CID 54386210) is methyl 7-[3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]hept-5-enoate.
What is the SMILES notation for methyl 7-[3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]hept-5-enoate?
The canonical SMILES for methyl 7-[3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]hept-5-enoate is COC(=O)CCCC=CCC1=CC(OC2CCCCO2)CC1=O.
What is the InChIKey of methyl 7-[3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]hept-5-enoate?
The InChIKey is VDKRCABVOSBFSK-UHFFFAOYSA-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/h2,4,12,15,18H,3,5-11,13H2,1H3.
What are the key properties of methyl 7-[3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]hept-5-enoate?
methyl 7-[3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]hept-5-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-[3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]hept-5-enoate is sourced from PubChem (CID 54386210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).