7-(4-hydroxybutoxy)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-ol

C13H24O4 — CID 154699574

IUPAC7-(4-hydroxybutoxy)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-ol
SMILESOCCCCOC1CCC2CCC(O)OC2C1
InChIInChI=1S/C13H24O4/c14-7-1-2-8-16-11-5-3-10-4-6-13(15)17-12(10)9-11/h10-15H,1-9H2
InChIKeyDUMLRPFNBDKIFM-UHFFFAOYSA-N
MW244.33 g/mol
LogP1.44
Rot. Bonds5

About 7-(4-hydroxybutoxy)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-ol

7-(4-hydroxybutoxy)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-ol (PubChem CID 154699574) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is 7-(4-hydroxybutoxy)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-ol.

Molecular Properties

Compound Name7-(4-hydroxybutoxy)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-ol
PubChem CID154699574
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Name7-(4-hydroxybutoxy)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-ol
SMILESOCCCCOC1CCC2CCC(O)OC2C1
InChIInChI=1S/C13H24O4/c14-7-1-2-8-16-11-5-3-10-4-6-13(15)17-12(10)9-11/h10-15H,1-9H2
InChIKeyDUMLRPFNBDKIFM-UHFFFAOYSA-N
XLogP1.44
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 51.44
H-Bond Donors ≤ 52
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 7-(4-hydroxybutoxy)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-ol?
The IUPAC name of 7-(4-hydroxybutoxy)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-ol (CID 154699574) is 7-(4-hydroxybutoxy)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-ol.
What is the SMILES notation for 7-(4-hydroxybutoxy)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-ol?
The canonical SMILES for 7-(4-hydroxybutoxy)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-ol is OCCCCOC1CCC2CCC(O)OC2C1.
What is the InChIKey of 7-(4-hydroxybutoxy)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-ol?
The InChIKey is DUMLRPFNBDKIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4/c14-7-1-2-8-16-11-5-3-10-4-6-13(15)17-12(10)9-11/h10-15H,1-9H2.
What are the key properties of 7-(4-hydroxybutoxy)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-ol?
7-(4-hydroxybutoxy)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-ol has a molecular weight of 244.33 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-hydroxybutoxy)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-ol is sourced from PubChem (CID 154699574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).