methyl 7-[2-formyl-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate

C19H30O5 — CID 54335340

IUPACmethyl 7-[2-formyl-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
SMILESCOC(=O)CCCC=CCC1C(C=O)CCC1OC1CCCCO1
InChIInChI=1S/C19H30O5/c1-22-18(21)9-5-3-2-4-8-16-15(14-20)11-12-17(16)24-19-10-6-7-13-23-19/h2,4,14-17,19H,3,5-13H2,1H3
InChIKeyTVBNNGHAJLHKCF-UHFFFAOYSA-N
MW338.44 g/mol
LogP3.41
Rot. Bonds9

About methyl 7-[2-formyl-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate

methyl 7-[2-formyl-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate (PubChem CID 54335340) has the molecular formula C19H30O5 and a molecular weight of 338.44 g/mol. Its IUPAC name is methyl 7-[2-formyl-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl 7-[2-formyl-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
PubChem CID54335340
Molecular FormulaC19H30O5
Molecular Weight338.44 g/mol
Exact Mass338.21
IUPAC Namemethyl 7-[2-formyl-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
SMILESCOC(=O)CCCC=CCC1C(C=O)CCC1OC1CCCCO1
InChIInChI=1S/C19H30O5/c1-22-18(21)9-5-3-2-4-8-16-15(14-20)11-12-17(16)24-19-10-6-7-13-23-19/h2,4,14-17,19H,3,5-13H2,1H3
InChIKeyTVBNNGHAJLHKCF-UHFFFAOYSA-N
XLogP3.41
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[2-formyl-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?
The IUPAC name of methyl 7-[2-formyl-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate (CID 54335340) is methyl 7-[2-formyl-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl 7-[2-formyl-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?
The canonical SMILES for methyl 7-[2-formyl-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate is COC(=O)CCCC=CCC1C(C=O)CCC1OC1CCCCO1.
What is the InChIKey of methyl 7-[2-formyl-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?
The InChIKey is TVBNNGHAJLHKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O5/c1-22-18(21)9-5-3-2-4-8-16-15(14-20)11-12-17(16)24-19-10-6-7-13-23-19/h2,4,14-17,19H,3,5-13H2,1H3.
What are the key properties of methyl 7-[2-formyl-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?
methyl 7-[2-formyl-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate has a molecular weight of 338.44 g/mol, XLogP of 3.41, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[2-formyl-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate is sourced from PubChem (CID 54335340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).