4-(hydroxymethyl)-5-pentoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C13H22O4 — CID 67854771

IUPAC4-(hydroxymethyl)-5-pentoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCCCOC1CC2OC(=O)CC2C1CO
InChIInChI=1S/C13H22O4/c1-2-3-4-5-16-11-7-12-9(10(11)8-14)6-13(15)17-12/h9-12,14H,2-8H2,1H3
InChIKeyOLVYSZLWLRZNCG-UHFFFAOYSA-N
MW242.31 g/mol
LogP1.51
Rot. Bonds6

About 4-(hydroxymethyl)-5-pentoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

4-(hydroxymethyl)-5-pentoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 67854771) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is 4-(hydroxymethyl)-5-pentoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name4-(hydroxymethyl)-5-pentoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID67854771
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name4-(hydroxymethyl)-5-pentoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCCCOC1CC2OC(=O)CC2C1CO
InChIInChI=1S/C13H22O4/c1-2-3-4-5-16-11-7-12-9(10(11)8-14)6-13(15)17-12/h9-12,14H,2-8H2,1H3
InChIKeyOLVYSZLWLRZNCG-UHFFFAOYSA-N
XLogP1.51
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-(hydroxymethyl)-5-pentoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of 4-(hydroxymethyl)-5-pentoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 67854771) is 4-(hydroxymethyl)-5-pentoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for 4-(hydroxymethyl)-5-pentoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for 4-(hydroxymethyl)-5-pentoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CCCCCOC1CC2OC(=O)CC2C1CO.
What is the InChIKey of 4-(hydroxymethyl)-5-pentoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is OLVYSZLWLRZNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-2-3-4-5-16-11-7-12-9(10(11)8-14)6-13(15)17-12/h9-12,14H,2-8H2,1H3.
What are the key properties of 4-(hydroxymethyl)-5-pentoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
4-(hydroxymethyl)-5-pentoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 242.31 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-5-pentoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 67854771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).