6-[2-formyl-5-(oxan-2-yloxy)cyclopentyl]hexanoic acid

C17H28O5 — CID 21403645

IUPAC6-[2-formyl-5-(oxan-2-yloxy)cyclopentyl]hexanoic acid
SMILESO=CC1CCC(OC2CCCCO2)C1CCCCCC(=O)O
InChIInChI=1S/C17H28O5/c18-12-13-9-10-15(22-17-8-4-5-11-21-17)14(13)6-2-1-3-7-16(19)20/h12-15,17H,1-11H2,(H,19,20)
InChIKeyZJZQWUDVIRHXMO-UHFFFAOYSA-N
MW312.41 g/mol
LogP3.16
Rot. Bonds9

About 6-[2-formyl-5-(oxan-2-yloxy)cyclopentyl]hexanoic acid

6-[2-formyl-5-(oxan-2-yloxy)cyclopentyl]hexanoic acid (PubChem CID 21403645) has the molecular formula C17H28O5 and a molecular weight of 312.41 g/mol. Its IUPAC name is 6-[2-formyl-5-(oxan-2-yloxy)cyclopentyl]hexanoic acid.

Molecular Properties

Compound Name6-[2-formyl-5-(oxan-2-yloxy)cyclopentyl]hexanoic acid
PubChem CID21403645
Molecular FormulaC17H28O5
Molecular Weight312.41 g/mol
Exact Mass312.19
IUPAC Name6-[2-formyl-5-(oxan-2-yloxy)cyclopentyl]hexanoic acid
SMILESO=CC1CCC(OC2CCCCO2)C1CCCCCC(=O)O
InChIInChI=1S/C17H28O5/c18-12-13-9-10-15(22-17-8-4-5-11-21-17)14(13)6-2-1-3-7-16(19)20/h12-15,17H,1-11H2,(H,19,20)
InChIKeyZJZQWUDVIRHXMO-UHFFFAOYSA-N
XLogP3.16
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-formyl-5-(oxan-2-yloxy)cyclopentyl]hexanoic acid?
The IUPAC name of 6-[2-formyl-5-(oxan-2-yloxy)cyclopentyl]hexanoic acid (CID 21403645) is 6-[2-formyl-5-(oxan-2-yloxy)cyclopentyl]hexanoic acid.
What is the SMILES notation for 6-[2-formyl-5-(oxan-2-yloxy)cyclopentyl]hexanoic acid?
The canonical SMILES for 6-[2-formyl-5-(oxan-2-yloxy)cyclopentyl]hexanoic acid is O=CC1CCC(OC2CCCCO2)C1CCCCCC(=O)O.
What is the InChIKey of 6-[2-formyl-5-(oxan-2-yloxy)cyclopentyl]hexanoic acid?
The InChIKey is ZJZQWUDVIRHXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O5/c18-12-13-9-10-15(22-17-8-4-5-11-21-17)14(13)6-2-1-3-7-16(19)20/h12-15,17H,1-11H2,(H,19,20).
What are the key properties of 6-[2-formyl-5-(oxan-2-yloxy)cyclopentyl]hexanoic acid?
6-[2-formyl-5-(oxan-2-yloxy)cyclopentyl]hexanoic acid has a molecular weight of 312.41 g/mol, XLogP of 3.16, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-formyl-5-(oxan-2-yloxy)cyclopentyl]hexanoic acid is sourced from PubChem (CID 21403645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).